4-bromo-2-(butan-2-ylamino)benzonitrile

C11H13BrN2 — CID 114901241

IUPAC4-bromo-2-(butan-2-ylamino)benzonitrile
SMILESCCC(C)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C11H13BrN2/c1-3-8(2)14-11-6-10(12)5-4-9(11)7-13/h4-6,8,14H,3H2,1-2H3
InChIKeyVXNSKSOPPZEGON-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.53
Rot. Bonds3

About 4-bromo-2-(butan-2-ylamino)benzonitrile

4-bromo-2-(butan-2-ylamino)benzonitrile (PubChem CID 114901241) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 4-bromo-2-(butan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(butan-2-ylamino)benzonitrile
PubChem CID114901241
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name4-bromo-2-(butan-2-ylamino)benzonitrile
SMILESCCC(C)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C11H13BrN2/c1-3-8(2)14-11-6-10(12)5-4-9(11)7-13/h4-6,8,14H,3H2,1-2H3
InChIKeyVXNSKSOPPZEGON-UHFFFAOYSA-N
XLogP3.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
CID 107798003
4-bromo-2-(heptan-3-ylamino)benzonitrile
CID 114002466
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
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4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
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2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide
CID 107798095
2-(butan-2-ylamino)benzonitrile
CID 43178639
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylpropanamide
CID 107798096
4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
CID 114901585
4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 114901948
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile
CID 107797503
4-bromo-2-(1-cyclohexylpropylamino)benzonitrile
CID 114901777

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(butan-2-ylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(butan-2-ylamino)benzonitrile (CID 114901241) is 4-bromo-2-(butan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(butan-2-ylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(butan-2-ylamino)benzonitrile is CCC(C)Nc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-(butan-2-ylamino)benzonitrile?
The InChIKey is VXNSKSOPPZEGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-3-8(2)14-11-6-10(12)5-4-9(11)7-13/h4-6,8,14H,3H2,1-2H3.
What are the key properties of 4-bromo-2-(butan-2-ylamino)benzonitrile?
4-bromo-2-(butan-2-ylamino)benzonitrile has a molecular weight of 253.14 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(butan-2-ylamino)benzonitrile is sourced from PubChem (CID 114901241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).