2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid

C16H22ClNO2 — CID 63069357

IUPAC2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid
SMILESCN(Cc1cccc(Cl)c1)C1CCCCCC1C(=O)O
InChIInChI=1S/C16H22ClNO2/c1-18(11-12-6-5-7-13(17)10-12)15-9-4-2-3-8-14(15)16(19)20/h5-7,10,14-15H,2-4,8-9,11H2,1H3,(H,19,20)
InChIKeyKZKYBCJUMGWNSQ-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.81
Rot. Bonds4

About 2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid

2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid (PubChem CID 63069357) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid
PubChem CID63069357
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid
SMILESCN(Cc1cccc(Cl)c1)C1CCCCCC1C(=O)O
InChIInChI=1S/C16H22ClNO2/c1-18(11-12-6-5-7-13(17)10-12)15-9-4-2-3-8-14(15)16(19)20/h5-7,10,14-15H,2-4,8-9,11H2,1H3,(H,19,20)
InChIKeyKZKYBCJUMGWNSQ-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
CID 80996487
2-[(3-bromophenyl)methyl-methylamino]cyclopentane-1-carboxylic acid
CID 63072969
2-[methyl-[(4-methylphenyl)methyl]amino]cycloheptane-1-carboxylic acid
CID 63067382
2-[[2-(3-chlorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 64813756
N-[(3-chlorophenyl)methyl]-N-methylcyclopropanamine
CID 130877387
1-[(3-chlorophenyl)methyl-methylcarbamoyl]piperidine-2-carboxylic acid
CID 61416937
(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129366382
cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 898467
1-[(3-chlorophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720767
2-amino-N-[(3-chlorophenyl)methyl]-N-ethylcyclohexane-1-carboxamide
CID 64824765
2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid
CID 63072994
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid
CID 156884066

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid (CID 63069357) is 2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid is CN(Cc1cccc(Cl)c1)C1CCCCCC1C(=O)O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid?
The InChIKey is KZKYBCJUMGWNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-18(11-12-6-5-7-13(17)10-12)15-9-4-2-3-8-14(15)16(19)20/h5-7,10,14-15H,2-4,8-9,11H2,1H3,(H,19,20).
What are the key properties of 2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid?
2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid has a molecular weight of 295.81 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63069357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).