2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid

C16H22ClNO2 — CID 64739402

IUPAC2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid
SMILESCC1CCC(N(CC(=O)O)c2ccc(Cl)cc2)CC1C
InChIInChI=1S/C16H22ClNO2/c1-11-3-6-15(9-12(11)2)18(10-16(19)20)14-7-4-13(17)5-8-14/h4-5,7-8,11-12,15H,3,6,9-10H2,1-2H3,(H,19,20)
InChIKeyOBPLJASEAALECP-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.06
Rot. Bonds4

About 2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid

2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid (PubChem CID 64739402) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid
PubChem CID64739402
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid
SMILESCC1CCC(N(CC(=O)O)c2ccc(Cl)cc2)CC1C
InChIInChI=1S/C16H22ClNO2/c1-11-3-6-15(9-12(11)2)18(10-16(19)20)14-7-4-13(17)5-8-14/h4-5,7-8,11-12,15H,3,6,9-10H2,1-2H3,(H,19,20)
InChIKeyOBPLJASEAALECP-UHFFFAOYSA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid
CID 65087089
2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid
CID 107450463
2-(N-cyclopropyl-4-methylanilino)acetic acid
CID 103439947
2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid
CID 65076537
2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid
CID 65057802
2-(4-methyl-N-(3-methylcyclopentyl)anilino)acetic acid
CID 65059121
2-[4-chloro-N-(oxolan-3-yl)anilino]acetic acid
CID 63562630
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-[(3,4-dimethylcyclohexyl)-methylamino]acetic acid
CID 64737986
2-(N-cyclobutyl-4-methylanilino)acetic acid
CID 65059457
2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid
CID 106664217
2-(N-(1-benzyl-5-methylpyrrolidin-3-yl)-4-chloroanilino)acetic acid
CID 112742942

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid (CID 64739402) is 2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid is CC1CCC(N(CC(=O)O)c2ccc(Cl)cc2)CC1C.
What is the InChIKey of 2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid?
The InChIKey is OBPLJASEAALECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11-3-6-15(9-12(11)2)18(10-16(19)20)14-7-4-13(17)5-8-14/h4-5,7-8,11-12,15H,3,6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid?
2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid has a molecular weight of 295.81 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid is sourced from PubChem (CID 64739402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).