ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4952130

Chemical ID:

4952130

Name [?]:

N-benzyl-N-[(4-bromophenyl)methyl]cyclohexanamine

SMILES [?]:

c1ccc(cc1)CN(Cc2ccc(cc2)Br)C3CCCCC3

InChi [?]:

InChI=1/C20H24BrN/c21-19-13-11-18(12-14-19)16-22(20-9-5-2-6-10-20)15-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,20H,2,5-6,9-10,15-16H2

InChi Info:

AuxInfo=1/0/N:1,20,2,6,19,21,3,5,18,22,11,15,12,14,7,9,4,10,13,17,16,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:22cCCCCCCCNCCCCCCCBrCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄BrN
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	11.544
Area:	519.628
Solvation:	-1.44668
Coulombic:	-9.37708

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	358.315
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.11
LogP (Chemaxon):	6.09

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