2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile

C13H16N2O — CID 60997226

IUPAC2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile
SMILESCOc1cccc(C(C#N)NCC2CC2)c1
InChIInChI=1S/C13H16N2O/c1-16-12-4-2-3-11(7-12)13(8-14)15-9-10-5-6-10/h2-4,7,10,13,15H,5-6,9H2,1H3
InChIKeySEKYRGNSTAUYEF-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.26
Rot. Bonds5

About 2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile

2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile (PubChem CID 60997226) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile
PubChem CID60997226
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile
SMILESCOc1cccc(C(C#N)NCC2CC2)c1
InChIInChI=1S/C13H16N2O/c1-16-12-4-2-3-11(7-12)13(8-14)15-9-10-5-6-10/h2-4,7,10,13,15H,5-6,9H2,1H3
InChIKeySEKYRGNSTAUYEF-UHFFFAOYSA-N
XLogP2.26
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 112500762
methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate
CID 112500761
4-[[1-(3-methoxyphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 106126753
2-(cyclopropylmethylamino)-2-pyridin-3-ylacetonitrile
CID 60995530
(1R)-N-(cycloheptylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 81375787
2-[(2-fluorophenyl)methylamino]-2-(3-methoxyphenyl)acetonitrile
CID 82019839
2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435
(1S)-1-(3-methoxyphenyl)-N-(oxan-4-ylmethyl)ethanamine
CID 81376149
N-(cyclopropylmethyl)-2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]acetamide
CID 81373337
[2-cyclopropyl-1-(3-methoxyphenyl)ethyl]hydrazine
CID 105191557
(1R)-1-(3-methoxyphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 81376792
2-cyclopropyl-1-(3-methoxyphenyl)ethanamine
CID 55295548

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile (CID 60997226) is 2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile is COc1cccc(C(C#N)NCC2CC2)c1.
What is the InChIKey of 2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile?
The InChIKey is SEKYRGNSTAUYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-16-12-4-2-3-11(7-12)13(8-14)15-9-10-5-6-10/h2-4,7,10,13,15H,5-6,9H2,1H3.
What are the key properties of 2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile?
2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile is sourced from PubChem (CID 60997226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).