2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile

C12H15ClN2O — CID 60699813

IUPAC2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile
SMILESCOc1ccc(Cl)cc1CN(C)C(C)C#N
InChIInChI=1S/C12H15ClN2O/c1-9(7-14)15(2)8-10-6-11(13)4-5-12(10)16-3/h4-6,9H,8H2,1-3H3
InChIKeyJEMHJGRSMUCHTR-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.69
Rot. Bonds4

About 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile

2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile (PubChem CID 60699813) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile
PubChem CID60699813
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile
SMILESCOc1ccc(Cl)cc1CN(C)C(C)C#N
InChIInChI=1S/C12H15ClN2O/c1-9(7-14)15(2)8-10-6-11(13)4-5-12(10)16-3/h4-6,9H,8H2,1-3H3
InChIKeyJEMHJGRSMUCHTR-UHFFFAOYSA-N
XLogP2.69
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylpropan-2-amine
CID 78821316
2-[(2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 60646378
3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 63225677
(2S)-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 9137098
1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 111107828
2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254453
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 46615125
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile
CID 55432021
1-(5-chloro-2-methoxyphenyl)-3-methylbutan-2-amine
CID 62602017
(2R)-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-cyclopropylpropanamide
CID 9136796
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile
CID 55207540

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile (CID 60699813) is 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile is COc1ccc(Cl)cc1CN(C)C(C)C#N.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile?
The InChIKey is JEMHJGRSMUCHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-9(7-14)15(2)8-10-6-11(13)4-5-12(10)16-3/h4-6,9H,8H2,1-3H3.
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile?
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile has a molecular weight of 238.72 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile is sourced from PubChem (CID 60699813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).