[[(1R)-2-methylcyclohexyl]amino]methyl benzoate

C15H21NO2 — CID 129234900

IUPAC[[(1R)-2-methylcyclohexyl]amino]methyl benzoate
SMILESCC1CCCC[C@H]1NCOC(=O)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-12-7-5-6-10-14(12)16-11-18-15(17)13-8-3-2-4-9-13/h2-4,8-9,12,14,16H,5-7,10-11H2,1H3/t12?,14-/m1/s1
InChIKeyPAXMUYSGJKELCW-TYZXPVIJSA-N
MW247.34 g/mol
LogP2.97
Rot. Bonds4

About [[(1R)-2-methylcyclohexyl]amino]methyl benzoate

[[(1R)-2-methylcyclohexyl]amino]methyl benzoate (PubChem CID 129234900) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [[(1R)-2-methylcyclohexyl]amino]methyl benzoate.

Molecular Properties

Compound Name[[(1R)-2-methylcyclohexyl]amino]methyl benzoate
PubChem CID129234900
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name[[(1R)-2-methylcyclohexyl]amino]methyl benzoate
SMILESCC1CCCC[C@H]1NCOC(=O)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-12-7-5-6-10-14(12)16-11-18-15(17)13-8-3-2-4-9-13/h2-4,8-9,12,14,16H,5-7,10-11H2,1H3/t12?,14-/m1/s1
InChIKeyPAXMUYSGJKELCW-TYZXPVIJSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
N-[(1R)-2-methylcyclohexyl]benzamide
CID 137472316
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate
CID 7557879
(2R)-2-methyl-N-(2-phenylethyl)cyclohexan-1-amine
CID 70947263
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536

Frequently Asked Questions

What is the IUPAC name of [[(1R)-2-methylcyclohexyl]amino]methyl benzoate?
The IUPAC name of [[(1R)-2-methylcyclohexyl]amino]methyl benzoate (CID 129234900) is [[(1R)-2-methylcyclohexyl]amino]methyl benzoate.
What is the SMILES notation for [[(1R)-2-methylcyclohexyl]amino]methyl benzoate?
The canonical SMILES for [[(1R)-2-methylcyclohexyl]amino]methyl benzoate is CC1CCCC[C@H]1NCOC(=O)c1ccccc1.
What is the InChIKey of [[(1R)-2-methylcyclohexyl]amino]methyl benzoate?
The InChIKey is PAXMUYSGJKELCW-TYZXPVIJSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-7-5-6-10-14(12)16-11-18-15(17)13-8-3-2-4-9-13/h2-4,8-9,12,14,16H,5-7,10-11H2,1H3/t12?,14-/m1/s1.
What are the key properties of [[(1R)-2-methylcyclohexyl]amino]methyl benzoate?
[[(1R)-2-methylcyclohexyl]amino]methyl benzoate has a molecular weight of 247.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-2-methylcyclohexyl]amino]methyl benzoate is sourced from PubChem (CID 129234900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).