3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile

C12H14BrClN2 — CID 82773340

IUPAC3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClN2/c1-8(6-15)7-16-9(2)11-4-3-10(13)5-12(11)14/h3-5,8-9,16H,7H2,1-2H3
InChIKeyLPEYZCOZBMGBST-UHFFFAOYSA-N
MW301.62 g/mol
LogP3.91
Rot. Bonds4

About 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile

3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile (PubChem CID 82773340) has the molecular formula C12H14BrClN2 and a molecular weight of 301.62 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile
PubChem CID82773340
Molecular FormulaC12H14BrClN2
Molecular Weight301.62 g/mol
Exact Mass300.00
IUPAC Name3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClN2/c1-8(6-15)7-16-9(2)11-4-3-10(13)5-12(11)14/h3-5,8-9,16H,7H2,1-2H3
InChIKeyLPEYZCOZBMGBST-UHFFFAOYSA-N
XLogP3.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.62
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dicyclopropylethanamine
CID 82774515
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-ethoxypropan-1-amine
CID 113477078
1-N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine
CID 82776337
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460430
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 82773345
3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile
CID 62648148
N-[1-(4-bromo-2-chlorophenyl)ethyl]-7-methyloctan-1-amine
CID 82773597
2-[[1-(4-bromo-2-chlorophenyl)ethylamino]methyl]phenol
CID 114331621
1-(4-bromo-2-chlorophenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82773613
N-[2-[1-(4-bromo-2-chlorophenyl)ethylamino]ethyl]methanesulfonamide
CID 82773914
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 82774647
1-(4-bromo-2-chlorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 82773811

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile (CID 82773340) is 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile is CC(C#N)CNC(C)c1ccc(Br)cc1Cl.
What is the InChIKey of 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile?
The InChIKey is LPEYZCOZBMGBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2/c1-8(6-15)7-16-9(2)11-4-3-10(13)5-12(11)14/h3-5,8-9,16H,7H2,1-2H3.
What are the key properties of 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile?
3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile has a molecular weight of 301.62 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 82773340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).