2-bromo-4-(4-propylazepan-1-yl)benzonitrile

C16H21BrN2 — CID 107276420

IUPAC2-bromo-4-(4-propylazepan-1-yl)benzonitrile
SMILESCCCC1CCCN(c2ccc(C#N)c(Br)c2)CC1
InChIInChI=1S/C16H21BrN2/c1-2-4-13-5-3-9-19(10-8-13)15-7-6-14(12-18)16(17)11-15/h6-7,11,13H,2-5,8-10H2,1H3
InChIKeyCIEOEOXPENGKNO-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.73
Rot. Bonds3

About 2-bromo-4-(4-propylazepan-1-yl)benzonitrile

2-bromo-4-(4-propylazepan-1-yl)benzonitrile (PubChem CID 107276420) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-bromo-4-(4-propylazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(4-propylazepan-1-yl)benzonitrile
PubChem CID107276420
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name2-bromo-4-(4-propylazepan-1-yl)benzonitrile
SMILESCCCC1CCCN(c2ccc(C#N)c(Br)c2)CC1
InChIInChI=1S/C16H21BrN2/c1-2-4-13-5-3-9-19(10-8-13)15-7-6-14(12-18)16(17)11-15/h6-7,11,13H,2-5,8-10H2,1H3
InChIKeyCIEOEOXPENGKNO-UHFFFAOYSA-N
XLogP4.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(4-propylazepan-1-yl)benzonitrile
CID 81282500
2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile
CID 107275851
2-[1-(3-bromo-4-cyanophenyl)piperidin-4-yl]acetamide
CID 107276144
2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile
CID 107276336
2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile
CID 102624388
2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107276465
2-bromo-N'-hydroxy-4-(4-propylazepan-1-yl)benzenecarboximidamide
CID 107278749
2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 107276477
1-(4-nitrophenyl)-4-propylazepane
CID 163444919
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
2-bromo-4-(4-phenylpiperazin-1-yl)benzonitrile
CID 107275801
1-[4-methyl-3-(trifluoromethyl)phenyl]-4-propylazepane
CID 162613283

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-propylazepan-1-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(4-propylazepan-1-yl)benzonitrile (CID 107276420) is 2-bromo-4-(4-propylazepan-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(4-propylazepan-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(4-propylazepan-1-yl)benzonitrile is CCCC1CCCN(c2ccc(C#N)c(Br)c2)CC1.
What is the InChIKey of 2-bromo-4-(4-propylazepan-1-yl)benzonitrile?
The InChIKey is CIEOEOXPENGKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-2-4-13-5-3-9-19(10-8-13)15-7-6-14(12-18)16(17)11-15/h6-7,11,13H,2-5,8-10H2,1H3.
What are the key properties of 2-bromo-4-(4-propylazepan-1-yl)benzonitrile?
2-bromo-4-(4-propylazepan-1-yl)benzonitrile has a molecular weight of 321.26 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-propylazepan-1-yl)benzonitrile is sourced from PubChem (CID 107276420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).