2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid

C14H20N2O2 — CID 114990010

IUPAC2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NCc1cccnc1)C(=O)O
InChIInChI=1S/C14H20N2O2/c1-11-5-2-3-7-14(11,13(17)18)16-10-12-6-4-8-15-9-12/h4,6,8-9,11,16H,2-3,5,7,10H2,1H3,(H,17,18)
InChIKeyBCVIYCWKFWMBEZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.20
Rot. Bonds4

About 2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid

2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid (PubChem CID 114990010) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid
PubChem CID114990010
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NCc1cccnc1)C(=O)O
InChIInChI=1S/C14H20N2O2/c1-11-5-2-3-7-14(11,13(17)18)16-10-12-6-4-8-15-9-12/h4,6,8-9,11,16H,2-3,5,7,10H2,1H3,(H,17,18)
InChIKeyBCVIYCWKFWMBEZ-UHFFFAOYSA-N
XLogP2.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride
CID 53422261
1-(benzylamino)-2-methylcyclopentane-1-carboxamide
CID 65045227
4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
CID 79425432
1-[(3-chloropyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 66463581
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
1-N,1-N'-bis(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976772
1-(pyridin-3-ylmethylamino)cyclopent-3-ene-1,3-dicarboxylic acid
CID 71579225
1-[[(2-pyridin-3-ylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435809
1-(aminomethyl)-4-methyl-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 115441427
1-benzyl-4-(pyridin-3-ylmethylamino)piperidine-4-carboxylic acid
CID 71564992
N'-[(1R,2R)-2-methylcyclohexyl]-N-(pyridin-3-ylmethyl)oxamide
CID 124605662
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid (CID 114990010) is 2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid is CC1CCCCC1(NCc1cccnc1)C(=O)O.
What is the InChIKey of 2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is BCVIYCWKFWMBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-5-2-3-7-14(11,13(17)18)16-10-12-6-4-8-15-9-12/h4,6,8-9,11,16H,2-3,5,7,10H2,1H3,(H,17,18).
What are the key properties of 2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid?
2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 248.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114990010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).