3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile

C18H17ClN2 — CID 102665521

IUPAC3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CCc3ccccc3CC2)c(Cl)c1
InChIInChI=1S/C18H17ClN2/c19-18-11-14(12-20)5-6-17(18)13-21-9-7-15-3-1-2-4-16(15)8-10-21/h1-6,11H,7-10,13H2
InChIKeyIFQHOUFDARKKJN-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.81
Rot. Bonds2

About 3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile

3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile (PubChem CID 102665521) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
PubChem CID102665521
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CCc3ccccc3CC2)c(Cl)c1
InChIInChI=1S/C18H17ClN2/c19-18-11-14(12-20)5-6-17(18)13-21-9-7-15-3-1-2-4-16(15)8-10-21/h1-6,11H,7-10,13H2
InChIKeyIFQHOUFDARKKJN-UHFFFAOYSA-N
XLogP3.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
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3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
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3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile?
The IUPAC name of 3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile (CID 102665521) is 3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile is N#Cc1ccc(CN2CCc3ccccc3CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile?
The InChIKey is IFQHOUFDARKKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c19-18-11-14(12-20)5-6-17(18)13-21-9-7-15-3-1-2-4-16(15)8-10-21/h1-6,11H,7-10,13H2.
What are the key properties of 3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile?
3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile has a molecular weight of 296.80 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile is sourced from PubChem (CID 102665521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).