4-bromo-2-(1-cyclohexylpropylamino)benzonitrile

C16H21BrN2 — CID 114901777

IUPAC4-bromo-2-(1-cyclohexylpropylamino)benzonitrile
SMILESCCC(Nc1cc(Br)ccc1C#N)C1CCCCC1
InChIInChI=1S/C16H21BrN2/c1-2-15(12-6-4-3-5-7-12)19-16-10-14(17)9-8-13(16)11-18/h8-10,12,15,19H,2-7H2,1H3
InChIKeyLINDSJUNRLLWEE-UHFFFAOYSA-N
MW321.26 g/mol
LogP5.09
Rot. Bonds4

About 4-bromo-2-(1-cyclohexylpropylamino)benzonitrile

4-bromo-2-(1-cyclohexylpropylamino)benzonitrile (PubChem CID 114901777) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 4-bromo-2-(1-cyclohexylpropylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(1-cyclohexylpropylamino)benzonitrile
PubChem CID114901777
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name4-bromo-2-(1-cyclohexylpropylamino)benzonitrile
SMILESCCC(Nc1cc(Br)ccc1C#N)C1CCCCC1
InChIInChI=1S/C16H21BrN2/c1-2-15(12-6-4-3-5-7-12)19-16-10-14(17)9-8-13(16)11-18/h8-10,12,15,19H,2-7H2,1H3
InChIKeyLINDSJUNRLLWEE-UHFFFAOYSA-N
XLogP5.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

2-(1-cyclohexylpropylamino)-5-fluorobenzonitrile
CID 55234496
5-bromo-N-(1-cyclohexylpropyl)-2-(trifluoromethyl)aniline
CID 107286207
4-bromo-2-(butan-2-ylamino)benzonitrile
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2,5-dibromo-N-(1-cyclopropylpropyl)aniline
CID 64919710
4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 107797499
2-(1-cyclohexylpropylamino)-6-methylpyridine-3-carbonitrile
CID 62405601
3-amino-4-(1-cyclohexylpropylamino)benzonitrile
CID 62405724
4-bromo-2-(heptan-3-ylamino)benzonitrile
CID 114002466
4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 107797548
4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
CID 107798003
4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile
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4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-cyclohexylpropylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(1-cyclohexylpropylamino)benzonitrile (CID 114901777) is 4-bromo-2-(1-cyclohexylpropylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(1-cyclohexylpropylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(1-cyclohexylpropylamino)benzonitrile is CCC(Nc1cc(Br)ccc1C#N)C1CCCCC1.
What is the InChIKey of 4-bromo-2-(1-cyclohexylpropylamino)benzonitrile?
The InChIKey is LINDSJUNRLLWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-2-15(12-6-4-3-5-7-12)19-16-10-14(17)9-8-13(16)11-18/h8-10,12,15,19H,2-7H2,1H3.
What are the key properties of 4-bromo-2-(1-cyclohexylpropylamino)benzonitrile?
4-bromo-2-(1-cyclohexylpropylamino)benzonitrile has a molecular weight of 321.26 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-cyclohexylpropylamino)benzonitrile is sourced from PubChem (CID 114901777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).