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

Name: 2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₈N₂O — CID 116946402

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile
PubChem CID	116946402
Molecular Formula	C₁₃H₁₈N₂O
Molecular Weight	218.30 g/mol
Exact Mass	218.14
IUPAC Name	2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile
SMILES	COc1cccc(C(N)C(C#N)C(C)C)c1
InChI	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
InChIKey	DJGFYUFPNWIMJC-UHFFFAOYSA-N
XLogP	2.49
TPSA	59.04 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	16
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	218.30
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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).

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Sources

PubChem CID 116946402 — identifiers, structure, computed properties (public domain)

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