3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile

C12H15BrN2 — CID 82797725

IUPAC3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
SMILESCCN(c1ccc(C#N)cc1Br)C(C)C
InChIInChI=1S/C12H15BrN2/c1-4-15(9(2)3)12-6-5-10(8-14)7-11(12)13/h5-7,9H,4H2,1-3H3
InChIKeyHGYRMSUWTSLWGX-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.56
Rot. Bonds3

About 3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile

3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile (PubChem CID 82797725) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
PubChem CID82797725
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
SMILESCCN(c1ccc(C#N)cc1Br)C(C)C
InChIInChI=1S/C12H15BrN2/c1-4-15(9(2)3)12-6-5-10(8-14)7-11(12)13/h5-7,9H,4H2,1-3H3
InChIKeyHGYRMSUWTSLWGX-UHFFFAOYSA-N
XLogP3.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile
CID 82798518
3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82948890
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 82796865
3-bromo-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile
CID 82809511
3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
CID 82798373
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile
CID 82797601
3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile
CID 63087879
3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941
4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile
CID 104711503
3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile
CID 82796951

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile (CID 82797725) is 3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile is CCN(c1ccc(C#N)cc1Br)C(C)C.
What is the InChIKey of 3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile?
The InChIKey is HGYRMSUWTSLWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-4-15(9(2)3)12-6-5-10(8-14)7-11(12)13/h5-7,9H,4H2,1-3H3.
What are the key properties of 3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile?
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile has a molecular weight of 267.17 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 82797725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).