4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile

C14H17BrN2 — CID 114902013

IUPAC4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile
SMILESCC1(C)CCCC1Nc1cc(Br)ccc1C#N
InChIInChI=1S/C14H17BrN2/c1-14(2)7-3-4-13(14)17-12-8-11(15)6-5-10(12)9-16/h5-6,8,13,17H,3-4,7H2,1-2H3
InChIKeyJNHZSNHRZRIZPY-UHFFFAOYSA-N
MW293.21 g/mol
LogP4.31
Rot. Bonds2

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

4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile (PubChem CID 114902013) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile
PubChem CID114902013
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile
SMILESCC1(C)CCCC1Nc1cc(Br)ccc1C#N
InChIInChI=1S/C14H17BrN2/c1-14(2)7-3-4-13(14)17-12-8-11(15)6-5-10(12)9-16/h5-6,8,13,17H,3-4,7H2,1-2H3
InChIKeyJNHZSNHRZRIZPY-UHFFFAOYSA-N
XLogP4.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline
CID 81292278
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CID 79835668
5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile
CID 114890613
3-bromo-5-[(2,2-dimethylcyclopentyl)amino]benzonitrile
CID 102816831
4-bromo-2-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 114905279
4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile
CID 107797663
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
CID 102738833
4-bromo-2-(cyclohex-2-en-1-ylamino)benzonitrile
CID 107908502
5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile
CID 82708566
4-[(2,2-dimethylcyclopentyl)amino]-3-methoxybenzonitrile
CID 104848349
2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile
CID 114881190
2-bromo-N-(2,2-dimethylcyclopentyl)-4-methylaniline
CID 79864735

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile (CID 114902013) is 4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile is CC1(C)CCCC1Nc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile?
The InChIKey is JNHZSNHRZRIZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-14(2)7-3-4-13(14)17-12-8-11(15)6-5-10(12)9-16/h5-6,8,13,17H,3-4,7H2,1-2H3.
What are the key properties of 4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile?
4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile has a molecular weight of 293.21 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2,2-dimethylcyclopentyl)amino]benzonitrile is sourced from PubChem (CID 114902013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).