4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile

C13H17BrN2 — CID 114901426

IUPAC4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile
SMILESCCN(CC(C)C)c1cc(Br)ccc1C#N
InChIInChI=1S/C13H17BrN2/c1-4-16(9-10(2)3)13-7-12(14)6-5-11(13)8-15/h5-7,10H,4,9H2,1-3H3
InChIKeyORIUUAHTUPCJHE-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.80
Rot. Bonds4

About 4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile

4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile (PubChem CID 114901426) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile
PubChem CID114901426
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile
SMILESCCN(CC(C)C)c1cc(Br)ccc1C#N
InChIInChI=1S/C13H17BrN2/c1-4-16(9-10(2)3)13-7-12(14)6-5-11(13)8-15/h5-7,10H,4,9H2,1-3H3
InChIKeyORIUUAHTUPCJHE-UHFFFAOYSA-N
XLogP3.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile
CID 114901512
4-bromo-N-ethyl-2-[1-(ethylamino)ethyl]-N-(2-methylpropyl)aniline
CID 82972419
4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 114902255
3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083281
4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
CID 114901416
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
2-(1-aminoethyl)-5-bromo-N-ethyl-N-(2-methylbutyl)aniline
CID 82968747
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163
5-bromo-2-(3-methylbutoxy)benzonitrile
CID 83146127
4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine
CID 79477416
4-bromo-2-[(1R)-1-bromoethyl]benzonitrile
CID 125469489
2-(4-bromo-2-cyano-N-ethylanilino)acetamide
CID 103102407

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile (CID 114901426) is 4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile is CCN(CC(C)C)c1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile?
The InChIKey is ORIUUAHTUPCJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-4-16(9-10(2)3)13-7-12(14)6-5-11(13)8-15/h5-7,10H,4,9H2,1-3H3.
What are the key properties of 4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile?
4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile has a molecular weight of 281.20 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile is sourced from PubChem (CID 114901426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).