4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile

C24H28N2 — CID 24781278

IUPAC4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc([C@H]3C[C@@H]3CCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C24H28N2/c25-18-19-5-7-20(8-6-19)21-9-11-22(12-10-21)24-17-23(24)13-16-26-14-3-1-2-4-15-26/h5-12,23-24H,1-4,13-17H2/t23-,24+/m0/s1
InChIKeyMKSCUCOKTBDRRN-BJKOFHAPSA-N
MW344.50 g/mol
LogP5.59
Rot. Bonds5

About 4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile

4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile (PubChem CID 24781278) has the molecular formula C24H28N2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile
PubChem CID24781278
Molecular FormulaC24H28N2
Molecular Weight344.50 g/mol
Exact Mass344.23
IUPAC Name4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc([C@H]3C[C@@H]3CCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C24H28N2/c25-18-19-5-7-20(8-6-19)21-9-11-22(12-10-21)24-17-23(24)13-16-26-14-3-1-2-4-15-26/h5-12,23-24H,1-4,13-17H2/t23-,24+/m0/s1
InChIKeyMKSCUCOKTBDRRN-BJKOFHAPSA-N
XLogP5.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile (CID 24781278) is 4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc([C@H]3C[C@@H]3CCN3CCCCCC3)cc2)cc1.
What is the InChIKey of 4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile?
The InChIKey is MKSCUCOKTBDRRN-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H28N2/c25-18-19-5-7-20(8-6-19)21-9-11-22(12-10-21)24-17-23(24)13-16-26-14-3-1-2-4-15-26/h5-12,23-24H,1-4,13-17H2/t23-,24+/m0/s1.
What are the key properties of 4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile?
4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile has a molecular weight of 344.50 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,2R)-2-[2-(azepan-1-yl)ethyl]cyclopropyl]phenyl]benzonitrile is sourced from PubChem (CID 24781278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).