2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile

C17H17BrN2O — CID 107466745

IUPAC2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile
SMILESCCC(Nc1c(C#N)cccc1OC)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O/c1-3-15(12-7-9-14(18)10-8-12)20-17-13(11-19)5-4-6-16(17)21-2/h4-10,15,20H,3H2,1-2H3
InChIKeyFWHIDJGPUGUSGM-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.89
Rot. Bonds5

About 2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile

2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile (PubChem CID 107466745) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile
PubChem CID107466745
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile
SMILESCCC(Nc1c(C#N)cccc1OC)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O/c1-3-15(12-7-9-14(18)10-8-12)20-17-13(11-19)5-4-6-16(17)21-2/h4-10,15,20H,3H2,1-2H3
InChIKeyFWHIDJGPUGUSGM-UHFFFAOYSA-N
XLogP4.89
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(furan-2-yl)propylamino]-3-methoxybenzonitrile
CID 107466817
2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile
CID 107466874
2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile
CID 107466942
2-(hexan-2-ylamino)-3-methoxybenzonitrile
CID 107466667
3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile
CID 107466948
2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
CID 107467407
2-(2-hydroxybutylamino)-3-methoxybenzonitrile
CID 107467370
2-(1-cyclopropylbutylamino)-3-methoxybenzonitrile
CID 114275975
3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile
CID 107466700
methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate
CID 114242386
2-[1-(1-ethylpyrazol-4-yl)ethylamino]-3-methoxybenzonitrile
CID 107466734
(2S)-2-amino-N-(2-cyano-6-methoxyphenyl)-3-methylpentanamide
CID 107467870

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile?
The IUPAC name of 2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile (CID 107466745) is 2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile is CCC(Nc1c(C#N)cccc1OC)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile?
The InChIKey is FWHIDJGPUGUSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-3-15(12-7-9-14(18)10-8-12)20-17-13(11-19)5-4-6-16(17)21-2/h4-10,15,20H,3H2,1-2H3.
What are the key properties of 2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile?
2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 107466745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).