2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid

C16H19ClN2O2 — CID 63093076

IUPAC2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid
SMILESN#Cc1ccc(NCC2(CC(=O)O)CCCCC2)c(Cl)c1
InChIInChI=1S/C16H19ClN2O2/c17-13-8-12(10-18)4-5-14(13)19-11-16(9-15(20)21)6-2-1-3-7-16/h4-5,8,19H,1-3,6-7,9,11H2,(H,20,21)
InChIKeyKIFYPQQGCCZLQP-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.05
Rot. Bonds5

About 2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid

2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid (PubChem CID 63093076) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid
PubChem CID63093076
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid
SMILESN#Cc1ccc(NCC2(CC(=O)O)CCCCC2)c(Cl)c1
InChIInChI=1S/C16H19ClN2O2/c17-13-8-12(10-18)4-5-14(13)19-11-16(9-15(20)21)6-2-1-3-7-16/h4-5,8,19H,1-3,6-7,9,11H2,(H,20,21)
InChIKeyKIFYPQQGCCZLQP-UHFFFAOYSA-N
XLogP4.05
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile
CID 114125443
3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 65110580
2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid
CID 81165267
2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid
CID 114880107
5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 112697546
3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile
CID 80724637
3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile
CID 102664906
1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436174
1-(aminomethyl)-N-(2-chloro-4-cyanophenyl)cyclobutane-1-carboxamide
CID 107808093
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900
2-[1-[[(2-chloro-5-hydroxybenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 106500375
2-chloro-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 103966844

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid (CID 63093076) is 2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid is N#Cc1ccc(NCC2(CC(=O)O)CCCCC2)c(Cl)c1.
What is the InChIKey of 2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid?
The InChIKey is KIFYPQQGCCZLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c17-13-8-12(10-18)4-5-14(13)19-11-16(9-15(20)21)6-2-1-3-7-16/h4-5,8,19H,1-3,6-7,9,11H2,(H,20,21).
What are the key properties of 2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid?
2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid has a molecular weight of 306.79 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 63093076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).