3-bromo-4-(2-propan-2-ylanilino)benzonitrile

C16H15BrN2 — CID 82797986

IUPAC3-bromo-4-(2-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1ccccc1Nc1ccc(C#N)cc1Br
InChIInChI=1S/C16H15BrN2/c1-11(2)13-5-3-4-6-15(13)19-16-8-7-12(10-18)9-14(16)17/h3-9,11,19H,1-2H3
InChIKeyQLPVNWIHPRYDNM-UHFFFAOYSA-N
MW315.21 g/mol
LogP5.19
Rot. Bonds3

About 3-bromo-4-(2-propan-2-ylanilino)benzonitrile

3-bromo-4-(2-propan-2-ylanilino)benzonitrile (PubChem CID 82797986) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-4-(2-propan-2-ylanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2-propan-2-ylanilino)benzonitrile
PubChem CID82797986
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name3-bromo-4-(2-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1ccccc1Nc1ccc(C#N)cc1Br
InChIInChI=1S/C16H15BrN2/c1-11(2)13-5-3-4-6-15(13)19-16-8-7-12(10-18)9-14(16)17/h3-9,11,19H,1-2H3
InChIKeyQLPVNWIHPRYDNM-UHFFFAOYSA-N
XLogP5.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.21
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(2-propylanilino)benzonitrile
CID 82797891
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3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile
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3-bromo-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 82797410
4-(3-amino-2-methylanilino)-3-bromobenzonitrile
CID 107787207
5-chloro-2-(2-propan-2-ylanilino)benzonitrile
CID 63512062
2-(2-bromo-4-cyanoanilino)-6-fluorobenzonitrile
CID 82798506
3-bromo-4-(pyrrol-1-ylamino)benzonitrile
CID 82809934
3-bromo-4-(2-phenylpropylamino)benzonitrile
CID 43722644
3-bromo-4-[1-(2-ethoxyphenyl)ethylamino]benzonitrile
CID 43722768
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-propan-2-ylanilino)benzonitrile?
The IUPAC name of 3-bromo-4-(2-propan-2-ylanilino)benzonitrile (CID 82797986) is 3-bromo-4-(2-propan-2-ylanilino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2-propan-2-ylanilino)benzonitrile?
The canonical SMILES for 3-bromo-4-(2-propan-2-ylanilino)benzonitrile is CC(C)c1ccccc1Nc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(2-propan-2-ylanilino)benzonitrile?
The InChIKey is QLPVNWIHPRYDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-11(2)13-5-3-4-6-15(13)19-16-8-7-12(10-18)9-14(16)17/h3-9,11,19H,1-2H3.
What are the key properties of 3-bromo-4-(2-propan-2-ylanilino)benzonitrile?
3-bromo-4-(2-propan-2-ylanilino)benzonitrile has a molecular weight of 315.21 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-propan-2-ylanilino)benzonitrile is sourced from PubChem (CID 82797986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).