2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile

C17H23N3 — CID 141283400

IUPAC2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile
SMILESN#CCc1ccc(C2CCC(N3CC(N)C3)CC2)cc1
InChIInChI=1S/C17H23N3/c18-10-9-13-1-3-14(4-2-13)15-5-7-17(8-6-15)20-11-16(19)12-20/h1-4,15-17H,5-9,11-12,19H2
InChIKeyKTMSVJMBUMNORA-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.42
Rot. Bonds3

About 2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile

2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile (PubChem CID 141283400) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile
PubChem CID141283400
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile
SMILESN#CCc1ccc(C2CCC(N3CC(N)C3)CC2)cc1
InChIInChI=1S/C17H23N3/c18-10-9-13-1-3-14(4-2-13)15-5-7-17(8-6-15)20-11-16(19)12-20/h1-4,15-17H,5-9,11-12,19H2
InChIKeyKTMSVJMBUMNORA-UHFFFAOYSA-N
XLogP2.42
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile (CID 141283400) is 2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile is N#CCc1ccc(C2CCC(N3CC(N)C3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile?
The InChIKey is KTMSVJMBUMNORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c18-10-9-13-1-3-14(4-2-13)15-5-7-17(8-6-15)20-11-16(19)12-20/h1-4,15-17H,5-9,11-12,19H2.
What are the key properties of 2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile?
2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile has a molecular weight of 269.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-aminoazetidin-1-yl)cyclohexyl]phenyl]acetonitrile is sourced from PubChem (CID 141283400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).