(2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile

C16H21N3O2 — CID 39750566

IUPAC(2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile
SMILESCOc1cccc(CN(C)C[C@H](C#N)CCC#N)c1OC
InChIInChI=1S/C16H21N3O2/c1-19(11-13(10-18)6-5-9-17)12-14-7-4-8-15(20-2)16(14)21-3/h4,7-8,13H,5-6,11-12H2,1-3H3/t13-/m0/s1
InChIKeyIRAXYYBRLNDWCD-ZDUSSCGKSA-N
MW287.36 g/mol
LogP2.58
Rot. Bonds8

About (2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile

(2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile (PubChem CID 39750566) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile.

Molecular Properties

Compound Name(2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile
PubChem CID39750566
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile
SMILESCOc1cccc(CN(C)C[C@H](C#N)CCC#N)c1OC
InChIInChI=1S/C16H21N3O2/c1-19(11-13(10-18)6-5-9-17)12-14-7-4-8-15(20-2)16(14)21-3/h4,7-8,13H,5-6,11-12H2,1-3H3/t13-/m0/s1
InChIKeyIRAXYYBRLNDWCD-ZDUSSCGKSA-N
XLogP2.58
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 27099090
(2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile
CID 39963671
3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 104792113
N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutan-1-amine
CID 2845586
(2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 31085223
N-[(2,3-dimethoxyphenyl)methyl]-N-ethylethanamine
CID 4658188
2-hydroxyethyl N-[(2,3-dimethoxyphenyl)methyl]-N-methylcarbamate
CID 79346244
6-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17427057
1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]pentan-2-ol
CID 46007066
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine
CID 79708046
2-N-ethyl-1-N-[(2-methoxyphenyl)methyl]-1-N-methylpentane-1,2-diamine
CID 62043369
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile?
The IUPAC name of (2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile (CID 39750566) is (2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile.
What is the SMILES notation for (2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile?
The canonical SMILES for (2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile is COc1cccc(CN(C)C[C@H](C#N)CCC#N)c1OC.
What is the InChIKey of (2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile?
The InChIKey is IRAXYYBRLNDWCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-19(11-13(10-18)6-5-9-17)12-14-7-4-8-15(20-2)16(14)21-3/h4,7-8,13H,5-6,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile?
(2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile has a molecular weight of 287.36 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile is sourced from PubChem (CID 39750566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).