2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile

C12H15ClN2 — CID 11299023

IUPAC2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile
SMILESC[C@@H]([C@H](Cl)c1ccccc1)N(C)CC#N
InChIInChI=1S/C12H15ClN2/c1-10(15(2)9-8-14)12(13)11-6-4-3-5-7-11/h3-7,10,12H,9H2,1-2H3/t10-,12-/m0/s1
InChIKeyWMXKOAWAUMCFIF-JQWIXIFHSA-N
MW222.72 g/mol
LogP2.81
Rot. Bonds4

About 2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile

2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile (PubChem CID 11299023) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile
PubChem CID11299023
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile
SMILESC[C@@H]([C@H](Cl)c1ccccc1)N(C)CC#N
InChIInChI=1S/C12H15ClN2/c1-10(15(2)9-8-14)12(13)11-6-4-3-5-7-11/h3-7,10,12H,9H2,1-2H3/t10-,12-/m0/s1
InChIKeyWMXKOAWAUMCFIF-JQWIXIFHSA-N
XLogP2.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

Mefenorex
CID 21777
Mefenorex Hydrochloride
CID 21776
N,N-dimethyl-1-phenylpropan-2-amine;hydrochloride
CID 17139087
Phenethylamine, N,N-bis(2-chloroethyl)-
CID 97254
N-Methyl-N-propylamphetamine
CID 524959
N-Methyl-N-ethylamphetamine
CID 559453
N-(2-Chloroethyl)-N-methyl-1-phenylpropan-2-amine--hydrogen chloride (1/1)
CID 118203
Phenethylamine, beta-chloro-N,N-dimethyl-, hydrochloride
CID 208445
3-Chloro-N,N-dimethyl-3-phenylpropan-1-amine--hydrogen chloride (1/1)
CID 12707240
l-(+)-Threo-beta-chloro-N-(2-chloroethyl)-alpha,N-dimethylphenethylamine
CID 211462
N-Methyl-N-n-butyl-amphetamine
CID 524958
N,N-Dipropylamphetamine
CID 524961

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile?
The IUPAC name of 2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile (CID 11299023) is 2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile is C[C@@H]([C@H](Cl)c1ccccc1)N(C)CC#N.
What is the InChIKey of 2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile?
The InChIKey is WMXKOAWAUMCFIF-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-10(15(2)9-8-14)12(13)11-6-4-3-5-7-11/h3-7,10,12H,9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of 2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile?
2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile has a molecular weight of 222.72 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile is sourced from PubChem (CID 11299023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).