(2S)-N-benzyl-2-chloropropan-1-imine

C10H12ClN — CID 131243971

IUPAC(2S)-N-benzyl-2-chloropropan-1-imine
SMILESC[C@H](Cl)/C=N/Cc1ccccc1
InChIInChI=1S/C10H12ClN/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3/b12-7+/t9-/m0/s1
InChIKeyACBKXXTWMWDXQI-SZUMLMDFSA-N
MW181.67 g/mol
LogP2.88
Rot. Bonds3

About (2S)-N-benzyl-2-chloropropan-1-imine

(2S)-N-benzyl-2-chloropropan-1-imine (PubChem CID 131243971) has the molecular formula C10H12ClN and a molecular weight of 181.67 g/mol. Its IUPAC name is (2S)-N-benzyl-2-chloropropan-1-imine.

Molecular Properties

Compound Name(2S)-N-benzyl-2-chloropropan-1-imine
PubChem CID131243971
Molecular FormulaC10H12ClN
Molecular Weight181.67 g/mol
Exact Mass181.07
IUPAC Name(2S)-N-benzyl-2-chloropropan-1-imine
SMILESC[C@H](Cl)/C=N/Cc1ccccc1
InChIInChI=1S/C10H12ClN/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3/b12-7+/t9-/m0/s1
InChIKeyACBKXXTWMWDXQI-SZUMLMDFSA-N
XLogP2.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.67
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-methylbutan-1-imine
CID 11457986
(2S)-N,N-dibenzyl-1-benzylimino-4-methylpentan-2-amine
CID 14791980
(Z)-N-benzylbut-2-en-1-imine
CID 141334721
(2R)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxypropan-1-imine
CID 15060581
N'-benzyl-N,N-dimethylmethanimidamide
CID 523875
N-benzylpent-2-en-1-imine
CID 71349655
2-methyl-N-[(3-phenoxyphenyl)methyl]propan-1-imine
CID 23332476
N-benzyldecan-1-imine
CID 11276634
benzyliminotungsten
CID 21354480
N-benzyl-2,4-dimethylpentan-3-imine
CID 15160187
2-benzyliminoacetonitrile
CID 10975606
ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate
CID 91126025

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-chloropropan-1-imine?
The IUPAC name of (2S)-N-benzyl-2-chloropropan-1-imine (CID 131243971) is (2S)-N-benzyl-2-chloropropan-1-imine.
What is the SMILES notation for (2S)-N-benzyl-2-chloropropan-1-imine?
The canonical SMILES for (2S)-N-benzyl-2-chloropropan-1-imine is C[C@H](Cl)/C=N/Cc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-chloropropan-1-imine?
The InChIKey is ACBKXXTWMWDXQI-SZUMLMDFSA-N. The full InChI is InChI=1S/C10H12ClN/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3/b12-7+/t9-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-chloropropan-1-imine?
(2S)-N-benzyl-2-chloropropan-1-imine has a molecular weight of 181.67 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-chloropropan-1-imine is sourced from PubChem (CID 131243971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).