2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile

C15H21BrN2O — CID 115130465

IUPAC2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile
SMILESCOc1c(C)c(C)c(Br)c(C)c1CCNC(C)C#N
InChIInChI=1S/C15H21BrN2O/c1-9(8-17)18-7-6-13-12(4)14(16)10(2)11(3)15(13)19-5/h9,18H,6-7H2,1-5H3
InChIKeyNXWFIYONUURDRB-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.43
Rot. Bonds5

About 2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile

2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile (PubChem CID 115130465) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile.

Molecular Properties

Compound Name2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile
PubChem CID115130465
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile
SMILESCOc1c(C)c(C)c(Br)c(C)c1CCNC(C)C#N
InChIInChI=1S/C15H21BrN2O/c1-9(8-17)18-7-6-13-12(4)14(16)10(2)11(3)15(13)19-5/h9,18H,6-7H2,1-5H3
InChIKeyNXWFIYONUURDRB-UHFFFAOYSA-N
XLogP3.43
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile 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-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine
CID 115263438
2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile
CID 115129934
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
CID 116924825
N-[2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethyl]propan-2-amine
CID 116925315
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 115195356
2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol
CID 115216219
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115261045
3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile
CID 116910004
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propan-1-ol
CID 116859290
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile?
The IUPAC name of 2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile (CID 115130465) is 2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile.
What is the SMILES notation for 2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile?
The canonical SMILES for 2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile is COc1c(C)c(C)c(Br)c(C)c1CCNC(C)C#N.
What is the InChIKey of 2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile?
The InChIKey is NXWFIYONUURDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-9(8-17)18-7-6-13-12(4)14(16)10(2)11(3)15(13)19-5/h9,18H,6-7H2,1-5H3.
What are the key properties of 2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile?
2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile has a molecular weight of 325.25 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile is sourced from PubChem (CID 115130465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).