2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile

C12H15ClN2 — CID 11629945

IUPAC2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile
SMILESC[C@@H](c1ccccc1)N(CC#N)CCCl
InChIInChI=1S/C12H15ClN2/c1-11(12-5-3-2-4-6-12)15(9-7-13)10-8-14/h2-6,11H,7,9-10H2,1H3/t11-/m0/s1
InChIKeyUDURWOOPEBLOSF-NSHDSACASA-N
MW222.72 g/mol
LogP2.81
Rot. Bonds5

About 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile

2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile (PubChem CID 11629945) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile
PubChem CID11629945
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile
SMILESC[C@@H](c1ccccc1)N(CC#N)CCCl
InChIInChI=1S/C12H15ClN2/c1-11(12-5-3-2-4-6-12)15(9-7-13)10-8-14/h2-6,11H,7,9-10H2,1H3/t11-/m0/s1
InChIKeyUDURWOOPEBLOSF-NSHDSACASA-N
XLogP2.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride
CID 138396559
2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032
2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile
CID 88787973
benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate
CID 11709725
N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine
CID 18416854
N'-(1-phenylethyl)-N'-propylbut-2-yne-1,4-diamine
CID 67917354
2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile
CID 11299023
methyl(1-phenylethyl)cyanamide
CID 117029364
azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 174860139
4-chlorobutan-2-ylbenzene
CID 570466
N,N-diethyl-1-phenylethanamine;nitroxyl
CID 144554786
N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 176884275

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile?
The IUPAC name of 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile (CID 11629945) is 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile.
What is the SMILES notation for 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile?
The canonical SMILES for 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile is C[C@@H](c1ccccc1)N(CC#N)CCCl.
What is the InChIKey of 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile?
The InChIKey is UDURWOOPEBLOSF-NSHDSACASA-N. The full InChI is InChI=1S/C12H15ClN2/c1-11(12-5-3-2-4-6-12)15(9-7-13)10-8-14/h2-6,11H,7,9-10H2,1H3/t11-/m0/s1.
What are the key properties of 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile?
2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile has a molecular weight of 222.72 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile is sourced from PubChem (CID 11629945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).