4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile

C15H21BrN2O — CID 115232125

IUPAC4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile
SMILESCOc1ccc(Br)cc1C(C)(C)CNCCCC#N
InChIInChI=1S/C15H21BrN2O/c1-15(2,11-18-9-5-4-8-17)13-10-12(16)6-7-14(13)19-3/h6-7,10,18H,4-5,9,11H2,1-3H3
InChIKeyGKDOFUCZTACFEQ-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.63
Rot. Bonds7

About 4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile

4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile (PubChem CID 115232125) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile
PubChem CID115232125
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile
SMILESCOc1ccc(Br)cc1C(C)(C)CNCCCC#N
InChIInChI=1S/C15H21BrN2O/c1-15(2,11-18-9-5-4-8-17)13-10-12(16)6-7-14(13)19-3/h6-7,10,18H,4-5,9,11H2,1-3H3
InChIKeyGKDOFUCZTACFEQ-UHFFFAOYSA-N
XLogP3.63
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile 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

2-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]ethanol
CID 115216511
4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232114
1-[[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]methyl]cyclopropan-1-amine
CID 115257132
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
2-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]-2-methylpropan-1-ol
CID 115133750
3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol
CID 115225320
4-[(2-methyl-2-naphthalen-1-ylpropyl)amino]butanenitrile
CID 115232163
6-(5-bromo-2-methoxyphenoxy)hexanenitrile
CID 91655464
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
CID 115232104
N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197606
3-amino-N-[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]propanamide
CID 115153147

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile?
The IUPAC name of 4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile (CID 115232125) is 4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile.
What is the SMILES notation for 4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile?
The canonical SMILES for 4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile is COc1ccc(Br)cc1C(C)(C)CNCCCC#N.
What is the InChIKey of 4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile?
The InChIKey is GKDOFUCZTACFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-15(2,11-18-9-5-4-8-17)13-10-12(16)6-7-14(13)19-3/h6-7,10,18H,4-5,9,11H2,1-3H3.
What are the key properties of 4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile?
4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile has a molecular weight of 325.25 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile is sourced from PubChem (CID 115232125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).