[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride

C16H24ClNO2 — CID 66584128

IUPAC[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
SMILESC[C@@H](CNC1CCCCC1)OC(=O)c1ccccc1.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14;/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3;1H/t13-;/m0./s1
InChIKeyMTFCPNHRBINLRQ-ZOWNYOTGSA-N
MW297.83 g/mol
LogP3.58
Rot. Bonds5

About [(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride

[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride (PubChem CID 66584128) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
PubChem CID66584128
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
SMILESC[C@@H](CNC1CCCCC1)OC(=O)c1ccccc1.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14;/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3;1H/t13-;/m0./s1
InChIKeyMTFCPNHRBINLRQ-ZOWNYOTGSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
1-(3-methylpiperidin-1-yl)propan-2-yl benzoate;hydrochloride
CID 138401154
(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
(2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid
CID 26476592
methyl 3-(cyclopentylamino)-2-phenylpropanoate
CID 64565196
[(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate
CID 92858858
N-[2-(3-ethoxyphenoxy)propyl]cyclohexanamine
CID 62584741
[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
CID 129389441
1-(2-methyl-1-azaspiro[4.5]decan-1-yl)propan-2-yl benzoate
CID 134098309
1-phenoxypropan-2-yl benzoate
CID 59854364

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride?
The IUPAC name of [(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride (CID 66584128) is [(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride.
What is the SMILES notation for [(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride?
The canonical SMILES for [(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride is C[C@@H](CNC1CCCCC1)OC(=O)c1ccccc1.Cl.
What is the InChIKey of [(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride?
The InChIKey is MTFCPNHRBINLRQ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H23NO2.ClH/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14;/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3;1H/t13-;/m0./s1.
What are the key properties of [(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride?
[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride has a molecular weight of 297.83 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride is sourced from PubChem (CID 66584128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).