2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile

C11H13BrN2O — CID 115130128

IUPAC2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile
SMILESCOc1ccc(CNC(C)C#N)cc1Br
InChIInChI=1S/C11H13BrN2O/c1-8(6-13)14-7-9-3-4-11(15-2)10(12)5-9/h3-5,8,14H,7H2,1-2H3
InChIKeyFQIPROAEFSZAPS-UHFFFAOYSA-N
MW269.14 g/mol
LogP2.46
Rot. Bonds4

About 2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile

2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile (PubChem CID 115130128) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile
PubChem CID115130128
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile
SMILESCOc1ccc(CNC(C)C#N)cc1Br
InChIInChI=1S/C11H13BrN2O/c1-8(6-13)14-7-9-3-4-11(15-2)10(12)5-9/h3-5,8,14H,7H2,1-2H3
InChIKeyFQIPROAEFSZAPS-UHFFFAOYSA-N
XLogP2.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43221071
(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 781010
1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 107859064
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348422
2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 102548362
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine
CID 81391440
N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine
CID 43220775
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
N-[(3-bromo-4-methoxyphenyl)methyl]-1-phenylpropan-1-amine
CID 62048590

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile (CID 115130128) is 2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile is COc1ccc(CNC(C)C#N)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile?
The InChIKey is FQIPROAEFSZAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-8(6-13)14-7-9-3-4-11(15-2)10(12)5-9/h3-5,8,14H,7H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile?
2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile has a molecular weight of 269.14 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile is sourced from PubChem (CID 115130128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).