5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile

C16H21BrN2 — CID 82708566

IUPAC5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile
SMILESCC1(C)CCCC(Nc2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C16H21BrN2/c1-16(2)8-3-4-14(7-9-16)19-15-6-5-13(17)10-12(15)11-18/h5-6,10,14,19H,3-4,7-9H2,1-2H3
InChIKeyMZSKSZNRKFMBGA-UHFFFAOYSA-N
MW321.26 g/mol
LogP5.09
Rot. Bonds2

About 5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile

5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile (PubChem CID 82708566) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile
PubChem CID82708566
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile
SMILESCC1(C)CCCC(Nc2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C16H21BrN2/c1-16(2)8-3-4-14(7-9-16)19-15-6-5-13(17)10-12(15)11-18/h5-6,10,14,19H,3-4,7-9H2,1-2H3
InChIKeyMZSKSZNRKFMBGA-UHFFFAOYSA-N
XLogP5.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.26
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817827
5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile
CID 114890613
4-bromo-2-N-(4,4-dimethylcyclohexyl)benzene-1,2-diamine
CID 65342799
2-[(3,3-dimethylcyclopentyl)amino]-5-methylbenzonitrile
CID 107927907
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383
4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile
CID 114902013
5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile
CID 82708321
5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891836
5-bromo-2-chloro-N-(4,4-dimethylcycloheptyl)pyridin-3-amine
CID 114051935
2-[(2-aminocyclopropyl)amino]-5-bromobenzonitrile
CID 114893877
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
2-(cyclohexylamino)-5-methylsulfanylbenzonitrile
CID 142534987

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile (CID 82708566) is 5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile is CC1(C)CCCC(Nc2ccc(Br)cc2C#N)CC1.
What is the InChIKey of 5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile?
The InChIKey is MZSKSZNRKFMBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-16(2)8-3-4-14(7-9-16)19-15-6-5-13(17)10-12(15)11-18/h5-6,10,14,19H,3-4,7-9H2,1-2H3.
What are the key properties of 5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile?
5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile has a molecular weight of 321.26 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile is sourced from PubChem (CID 82708566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).