(2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile

C12H15ClN2 — CID 67860917

IUPAC(2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile
SMILESCCC(Cl)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C12H15ClN2/c1-2-12(13)15-11(9-14)8-10-6-4-3-5-7-10/h3-7,11-12,15H,2,8H2,1H3/t11-,12?/m0/s1
InChIKeyKETXHRPHSMMQGH-PXYINDEMSA-N
MW222.72 g/mol
LogP2.69
Rot. Bonds5

About (2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile

(2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile (PubChem CID 67860917) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is (2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile
PubChem CID67860917
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name(2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile
SMILESCCC(Cl)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C12H15ClN2/c1-2-12(13)15-11(9-14)8-10-6-4-3-5-7-10/h3-7,11-12,15H,2,8H2,1H3/t11-,12?/m0/s1
InChIKeyKETXHRPHSMMQGH-PXYINDEMSA-N
XLogP2.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 11747074
3-phenyl-2-[[(1S)-1-phenylethyl]amino]propanenitrile
CID 11265207
(2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile
CID 67860910
(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide
CID 11736400
2-(cyclopropylamino)-3-phenylpropanenitrile
CID 43151723
N-benzhydryl-1-chloropropan-1-amine
CID 70410579
3-(1-phenylbutan-2-ylamino)propanenitrile
CID 79007282
N,1-dichloro-2-phenylethanamine
CID 87755086
2-benzyl-3-methylbutanenitrile;N-methylmethanamine
CID 21389679
2-hydrazinyl-3-(4-phenylphenyl)propanenitrile
CID 71190861
(2S)-2-(benzylamino)-3-ethylpentanenitrile
CID 100926480
N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine
CID 59481141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile?
The IUPAC name of (2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile (CID 67860917) is (2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile.
What is the SMILES notation for (2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile?
The canonical SMILES for (2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile is CCC(Cl)N[C@H](C#N)Cc1ccccc1.
What is the InChIKey of (2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile?
The InChIKey is KETXHRPHSMMQGH-PXYINDEMSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-2-12(13)15-11(9-14)8-10-6-4-3-5-7-10/h3-7,11-12,15H,2,8H2,1H3/t11-,12?/m0/s1.
What are the key properties of (2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile?
(2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile has a molecular weight of 222.72 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile is sourced from PubChem (CID 67860917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).