(3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile

C16H22N2 — CID 124884610

IUPAC(3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile
SMILESCC[C@@H](CC#N)NC1CC(C)(c2ccccc2)C1
InChIInChI=1S/C16H22N2/c1-3-14(9-10-17)18-15-11-16(2,12-15)13-7-5-4-6-8-13/h4-8,14-15,18H,3,9,11-12H2,1-2H3/t14-,15?,16?/m0/s1
InChIKeyJSSLBRIUYMUPEW-FHERZECASA-N
MW242.37 g/mol
LogP3.39
Rot. Bonds5

About (3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile

(3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile (PubChem CID 124884610) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is (3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile.

Molecular Properties

Compound Name(3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile
PubChem CID124884610
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name(3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile
SMILESCC[C@@H](CC#N)NC1CC(C)(c2ccccc2)C1
InChIInChI=1S/C16H22N2/c1-3-14(9-10-17)18-15-11-16(2,12-15)13-7-5-4-6-8-13/h4-8,14-15,18H,3,9,11-12H2,1-2H3/t14-,15?,16?/m0/s1
InChIKeyJSSLBRIUYMUPEW-FHERZECASA-N
XLogP3.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile?
The IUPAC name of (3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile (CID 124884610) is (3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile.
What is the SMILES notation for (3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile?
The canonical SMILES for (3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile is CC[C@@H](CC#N)NC1CC(C)(c2ccccc2)C1.
What is the InChIKey of (3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile?
The InChIKey is JSSLBRIUYMUPEW-FHERZECASA-N. The full InChI is InChI=1S/C16H22N2/c1-3-14(9-10-17)18-15-11-16(2,12-15)13-7-5-4-6-8-13/h4-8,14-15,18H,3,9,11-12H2,1-2H3/t14-,15?,16?/m0/s1.
What are the key properties of (3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile?
(3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile has a molecular weight of 242.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-methyl-3-phenylcyclobutyl)amino]pentanenitrile is sourced from PubChem (CID 124884610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).