ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5640682

Chemical ID:

5640682

Name [?]:

2-(2,5-dimethylphenyl)amino-1-phenyl-ethanol

SMILES [?]:

Cc1ccc(c(c1)NCC(c2ccccc2)O)C

InChi [?]:

InChI=1/C16H19NO/c1-12-8-9-13(2)15(10-12)17-11-16(18)14-6-4-3-5-7-14/h3-10,16-18H,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,14,13,15,12,16,3,4,7,9,2,5,11,6,10,8,17/E:(4,5)(6,7)/rA:18cCCCCCCCNCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s10;s5;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉NO
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	8.95353
Area:	454.385
Solvation:	-2.40609
Coulombic:	-31.3137

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	241.328
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.43
LogP (Chemaxon):	3.96

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