methyl 2-(benzylamino)cyclohexane-1-carboxylate

C15H21NO2 — CID 171324800

IUPACmethyl 2-(benzylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1NCc1ccccc1
InChIInChI=1S/C15H21NO2/c1-18-15(17)13-9-5-6-10-14(13)16-11-12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3
InChIKeyKWTOATJVWIBQSP-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.51
Rot. Bonds4

About methyl 2-(benzylamino)cyclohexane-1-carboxylate

methyl 2-(benzylamino)cyclohexane-1-carboxylate (PubChem CID 171324800) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 2-(benzylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzylamino)cyclohexane-1-carboxylate
PubChem CID171324800
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-(benzylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1NCc1ccccc1
InChIInChI=1S/C15H21NO2/c1-18-15(17)13-9-5-6-10-14(13)16-11-12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3
InChIKeyKWTOATJVWIBQSP-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-benzyl (1S,2R)-2-(benzylamino)cyclopentane-1-carboxylate
CID 101135573
cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride
CID 131856617
methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate
CID 11645145
(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
2-N-benzyl-1-N-methylcyclohexane-1,2-diamine
CID 149139761
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
cis-methyl (1R,2S)-2-[[2-(2-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 97028755
trans-ethyl (1S,2S)-2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate
CID 66658187
cis-methyl (1S,2R)-2-[(5-methylfuran-2-yl)methylamino]cyclopentane-1-carboxylate
CID 129432511
1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 71501767
trans-methyl (1R,2R)-2-[(5-bromofuran-2-yl)methylamino]cyclopentane-1-carboxylate
CID 100615405
cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate
CID 11651860

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(benzylamino)cyclohexane-1-carboxylate (CID 171324800) is methyl 2-(benzylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(benzylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(benzylamino)cyclohexane-1-carboxylate is COC(=O)C1CCCCC1NCc1ccccc1.
What is the InChIKey of methyl 2-(benzylamino)cyclohexane-1-carboxylate?
The InChIKey is KWTOATJVWIBQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-18-15(17)13-9-5-6-10-14(13)16-11-12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3.
What are the key properties of methyl 2-(benzylamino)cyclohexane-1-carboxylate?
methyl 2-(benzylamino)cyclohexane-1-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 171324800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).