2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile

C21H22N2O — CID 6711318

IUPAC2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile
SMILESC=C(c1ccccc1)[C@@]1(O)CC[C@@H]1N(CC#N)Cc1ccccc1
InChIInChI=1S/C21H22N2O/c1-17(19-10-6-3-7-11-19)21(24)13-12-20(21)23(15-14-22)16-18-8-4-2-5-9-18/h2-11,20,24H,1,12-13,15-16H2/t20-,21-/m0/s1
InChIKeyLLFYZUZEQWBNPP-SFTDATJTSA-N
MW318.42 g/mol
LogP3.62
Rot. Bonds6

About 2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile

2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile (PubChem CID 6711318) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile
PubChem CID6711318
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile
SMILESC=C(c1ccccc1)[C@@]1(O)CC[C@@H]1N(CC#N)Cc1ccccc1
InChIInChI=1S/C21H22N2O/c1-17(19-10-6-3-7-11-19)21(24)13-12-20(21)23(15-14-22)16-18-8-4-2-5-9-18/h2-11,20,24H,1,12-13,15-16H2/t20-,21-/m0/s1
InChIKeyLLFYZUZEQWBNPP-SFTDATJTSA-N
XLogP3.62
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile?
The IUPAC name of 2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile (CID 6711318) is 2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile.
What is the SMILES notation for 2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile?
The canonical SMILES for 2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile is C=C(c1ccccc1)[C@@]1(O)CC[C@@H]1N(CC#N)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile?
The InChIKey is LLFYZUZEQWBNPP-SFTDATJTSA-N. The full InChI is InChI=1S/C21H22N2O/c1-17(19-10-6-3-7-11-19)21(24)13-12-20(21)23(15-14-22)16-18-8-4-2-5-9-18/h2-11,20,24H,1,12-13,15-16H2/t20-,21-/m0/s1.
What are the key properties of 2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile?
2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile has a molecular weight of 318.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(1S,2S)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile is sourced from PubChem (CID 6711318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).