ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7209111

Chemical ID:

7209111

Name [?]:

1-benzyl-N-(4-bromo-2-methyl-phenyl)-3,4,5,6-tetrahydro-2H-pyridin-4-amine

SMILES [?]:

Cc1cc(ccc1NC2CC[NH+](CC2)Cc3ccccc3)Br

InChi [?]:

InChI=1/C19H23BrN2/c1-15-13-17(20)7-8-19(15)21-18-9-11-22(12-10-18)14-16-5-3-2-4-6-16/h2-8,13,18,21H,9-12,14H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,19,18,20,17,21,5,6,10,14,11,13,3,15,2,16,4,9,7,22,8,12/E:(3,4)(5,6)(9,10)(11,12)/rA:22nCCCCCCCNCCCN+CCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;s9s13;s12;s15;s16;d17;s18;d19;d16s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₄BrN₂₊
All Atoms:	46
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	-17.4344
Area:	527.167
Solvation:	-30.6136
Coulombic:	15.3376

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	360.311
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.8
LogP (Chemaxon):	4.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value