5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile

C15H21BrN2 — CID 113489727

IUPAC5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile
SMILESCC(NCC(C)(C)CCC#N)c1cccc(Br)c1
InChIInChI=1S/C15H21BrN2/c1-12(13-6-4-7-14(16)10-13)18-11-15(2,3)8-5-9-17/h4,6-7,10,12,18H,5,8,11H2,1-3H3
InChIKeyIJPBRWPZKPZAKB-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.43
Rot. Bonds6

About 5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile

5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile (PubChem CID 113489727) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile
PubChem CID113489727
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile
SMILESCC(NCC(C)(C)CCC#N)c1cccc(Br)c1
InChIInChI=1S/C15H21BrN2/c1-12(13-6-4-7-14(16)10-13)18-11-15(2,3)8-5-9-17/h4,6-7,10,12,18H,5,8,11H2,1-3H3
InChIKeyIJPBRWPZKPZAKB-UHFFFAOYSA-N
XLogP4.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile 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-[1-(3-bromophenyl)ethylamino]butanenitrile
CID 61021299
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
5-[1-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113489698
N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
4,4-dimethyl-5-[1-(5-methylfuran-2-yl)ethylamino]pentanenitrile
CID 113489749
N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834
N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine
CID 104893366
(1R)-1-(3-bromophenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 82865696
2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile
CID 54896298
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 113436572
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile?
The IUPAC name of 5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile (CID 113489727) is 5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile is CC(NCC(C)(C)CCC#N)c1cccc(Br)c1.
What is the InChIKey of 5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile?
The InChIKey is IJPBRWPZKPZAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-12(13-6-4-7-14(16)10-13)18-11-15(2,3)8-5-9-17/h4,6-7,10,12,18H,5,8,11H2,1-3H3.
What are the key properties of 5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile?
5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile has a molecular weight of 309.25 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 113489727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).