2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile

C14H19BrN2O — CID 116913696

IUPAC2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile
SMILESCCC(C#N)C(c1cc(Br)ccc1OC)N(C)C
InChIInChI=1S/C14H19BrN2O/c1-5-10(9-16)14(17(2)3)12-8-11(15)6-7-13(12)18-4/h6-8,10,14H,5H2,1-4H3
InChIKeyRYBVFLVNOJLCMC-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.61
Rot. Bonds5

About 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile

2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile (PubChem CID 116913696) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile
PubChem CID116913696
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile
SMILESCCC(C#N)C(c1cc(Br)ccc1OC)N(C)C
InChIInChI=1S/C14H19BrN2O/c1-5-10(9-16)14(17(2)3)12-8-11(15)6-7-13(12)18-4/h6-8,10,14H,5H2,1-4H3
InChIKeyRYBVFLVNOJLCMC-UHFFFAOYSA-N
XLogP3.61
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine
CID 116913502
(5-bromo-2-methoxyphenyl)-(dimethylamino)methanethiol
CID 116909388
1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-amine
CID 43149088
1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-ol
CID 61101002
3-(5-bromo-2-methoxyphenyl)-3-hydroxy-2-methylpropanenitrile
CID 79129107
1-(5-bromo-2-methoxyphenyl)-N,N',N'-trimethylmethanediamine
CID 116909226
2-(4-bromoanilino)-2-(5-bromo-2-methoxyphenyl)acetonitrile
CID 60988043
(1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171221153
(1R)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171201616
2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116946160
2-[amino-(5-ethyl-2-methoxyphenyl)methyl]butanenitrile
CID 116946182
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile (CID 116913696) is 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile is CCC(C#N)C(c1cc(Br)ccc1OC)N(C)C.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile?
The InChIKey is RYBVFLVNOJLCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-5-10(9-16)14(17(2)3)12-8-11(15)6-7-13(12)18-4/h6-8,10,14H,5H2,1-4H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile?
2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile has a molecular weight of 311.22 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile is sourced from PubChem (CID 116913696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).