2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile

C13H18N2O — CID 116946402

IUPAC2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile
SMILESCOc1cccc(C(N)C(C#N)C(C)C)c1
InChIInChI=1S/C13H18N2O/c1-9(2)12(8-14)13(15)10-5-4-6-11(7-10)16-3/h4-7,9,12-13H,15H2,1-3H3
InChIKeyDJGFYUFPNWIMJC-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.49
Rot. Bonds4

About 2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile

2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile (PubChem CID 116946402) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile
PubChem CID116946402
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile
SMILESCOc1cccc(C(N)C(C#N)C(C)C)c1
InChIInChI=1S/C13H18N2O/c1-9(2)12(8-14)13(15)10-5-4-6-11(7-10)16-3/h4-7,9,12-13H,15H2,1-3H3
InChIKeyDJGFYUFPNWIMJC-UHFFFAOYSA-N
XLogP2.49
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[amino-(3-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946394
1-(3-methoxyphenyl)-2,3-dimethylbutan-1-amine
CID 115785901
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
methane;(1R)-1-(3-methoxyphenyl)ethanamine
CID 160746722
1-(3-methoxyphenyl)ethanamine;hydrochloride
CID 19864848
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
2-(3-methoxyphenyl)-1-phenylpropan-1-amine
CID 57276567
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid
CID 53398455
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
(1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride
CID 171161967

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile (CID 116946402) is 2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile is COc1cccc(C(N)C(C#N)C(C)C)c1.
What is the InChIKey of 2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile?
The InChIKey is DJGFYUFPNWIMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9(2)12(8-14)13(15)10-5-4-6-11(7-10)16-3/h4-7,9,12-13H,15H2,1-3H3.
What are the key properties of 2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile?
2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116946402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).