2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile

C15H21BrN2 — CID 114901512

IUPAC2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile
SMILESCC(C)CN(CC(C)C)c1cc(Br)ccc1C#N
InChIInChI=1S/C15H21BrN2/c1-11(2)9-18(10-12(3)4)15-7-14(16)6-5-13(15)8-17/h5-7,11-12H,9-10H2,1-4H3
InChIKeyMLIPXIVPNZHSEE-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.44
Rot. Bonds5

About 2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile

2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile (PubChem CID 114901512) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile
PubChem CID114901512
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile
SMILESCC(C)CN(CC(C)C)c1cc(Br)ccc1C#N
InChIInChI=1S/C15H21BrN2/c1-11(2)9-18(10-12(3)4)15-7-14(16)6-5-13(15)8-17/h5-7,11-12H,9-10H2,1-4H3
InChIKeyMLIPXIVPNZHSEE-UHFFFAOYSA-N
XLogP4.44
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile
CID 114901426
2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde
CID 63534448
4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
CID 114901416
4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 114902255
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163
5-bromo-2-(3-methylbutoxy)benzonitrile
CID 83146127
4-bromo-2-[(1R)-1-bromoethyl]benzonitrile
CID 125469489
2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile
CID 114901754
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile
CID 62303808
4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 63094076
5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
CID 114890575

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile?
The IUPAC name of 2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile (CID 114901512) is 2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile is CC(C)CN(CC(C)C)c1cc(Br)ccc1C#N.
What is the InChIKey of 2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile?
The InChIKey is MLIPXIVPNZHSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-11(2)9-18(10-12(3)4)15-7-14(16)6-5-13(15)8-17/h5-7,11-12H,9-10H2,1-4H3.
What are the key properties of 2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile?
2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile has a molecular weight of 309.25 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile is sourced from PubChem (CID 114901512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).