cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride

C14H20ClNO2 — CID 131856617

IUPACcis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CCCC[C@H]1NCc1ccccc1
InChIInChI=1S/C14H19NO2.ClH/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11;/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,16,17);1H/t12-,13+;/m0./s1
InChIKeyMTSYWZIIJIIYAA-JHEYCYPBSA-N
MW269.77 g/mol
LogP2.84
Rot. Bonds4

About cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride

cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 131856617) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namecis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID131856617
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Namecis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CCCC[C@H]1NCc1ccccc1
InChIInChI=1S/C14H19NO2.ClH/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11;/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,16,17);1H/t12-,13+;/m0./s1
InChIKeyMTSYWZIIJIIYAA-JHEYCYPBSA-N
XLogP2.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
cis-benzyl (1S,2R)-2-(benzylamino)cyclopentane-1-carboxylate
CID 101135573
(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
cis-(1S,2R)-2-(furan-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 51556928
cis-(1R,2S)-2-(furan-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 51440657
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
(3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid
CID 90844660
2-(benzylsulfonylamino)cyclohexane-1-carboxylic acid
CID 64816835
2-[(benzylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 5074302
2-N-benzyl-1-N-methylcyclohexane-1,2-diamine
CID 149139761
N-benzyl-2-chlorocyclohexan-1-amine
CID 65025438
2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride (CID 131856617) is cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1CCCC[C@H]1NCc1ccccc1.
What is the InChIKey of cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is MTSYWZIIJIIYAA-JHEYCYPBSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11;/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,16,17);1H/t12-,13+;/m0./s1.
What are the key properties of cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride?
cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 269.77 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 131856617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).