4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid

C16H22ClNO2 — CID 120509713

IUPAC4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCCc1cccc(Cl)c1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H22ClNO2/c1-2-11-4-3-5-15(17)14(11)10-18-13-8-6-12(7-9-13)16(19)20/h3-5,12-13,18H,2,6-10H2,1H3,(H,19,20)
InChIKeyILAVYSLJOGOGLH-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.64
Rot. Bonds5

About 4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid

4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509713) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509713
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCCc1cccc(Cl)c1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H22ClNO2/c1-2-11-4-3-5-15(17)14(11)10-18-13-8-6-12(7-9-13)16(19)20/h3-5,12-13,18H,2,6-10H2,1H3,(H,19,20)
InChIKeyILAVYSLJOGOGLH-UHFFFAOYSA-N
XLogP3.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 114489051
4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
2-[[3-[(2-chloro-6-ethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042412
4-[2-(2,3-dichlorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122030535
4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65054526
N-[(2,6-dichlorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63454775
1-[4-[(2,6-dichlorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434834
4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509937
4-[(5-ethylfuran-2-yl)methylamino]cyclohexane-1-carboxylic acid
CID 65055158
cyclopropyl-[4-[(2,6-dichlorophenyl)methylamino]piperidin-1-yl]methanone
CID 43434750
4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 102616799

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid (CID 120509713) is 4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid is CCc1cccc(Cl)c1CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ILAVYSLJOGOGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-11-4-3-5-15(17)14(11)10-18-13-8-6-12(7-9-13)16(19)20/h3-5,12-13,18H,2,6-10H2,1H3,(H,19,20).
What are the key properties of 4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 295.81 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).