ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4183486

Chemical ID:

4183486

Name [?]:

N-[(2,4-dimethoxy-3-methyl-phenyl)methyl]-2-methoxy-5-methyl-aniline

SMILES [?]:

Cc1ccc(c(c1)NCc2ccc(c(c2OC)C)OC)OC

InChi [?]:

InChI=1/C18H23NO3/c1-12-6-8-17(21-4)15(10-12)19-11-14-7-9-16(20-3)13(2)18(14)22-5/h6-10,19H,11H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,18,20,22,17,3,11,4,12,7,9,2,14,10,6,13,5,15,8,19,21,16/rA:22nCCCCCCCNCCCCCCCOCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s14;s13;s19;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃NO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.03523
Area:	507.082
Solvation:	-4.64182
Coulombic:	-34.9814

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	301.38
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.79
LogP (Chemaxon):	3.57

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