2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile

C13H17ClN2O — CID 116946359

IUPAC2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile
SMILESCOc1ccc(C(N)C(C#N)C(C)C)c(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-8(2)11(7-15)13(16)10-5-4-9(17-3)6-12(10)14/h4-6,8,11,13H,16H2,1-3H3
InChIKeyYEISLNMRHXUZAT-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.14
Rot. Bonds4

About 2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile

2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile (PubChem CID 116946359) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile
PubChem CID116946359
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile
SMILESCOc1ccc(C(N)C(C#N)C(C)C)c(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-8(2)11(7-15)13(16)10-5-4-9(17-3)6-12(10)14/h4-6,8,11,13H,16H2,1-3H3
InChIKeyYEISLNMRHXUZAT-UHFFFAOYSA-N
XLogP3.14
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116946402
(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile
CID 130644013
chloro-(2-chloro-4-methoxyphenyl)methanamine
CID 116947787
1-(2-chloro-4-methoxyphenyl)-2-ethylbutan-1-amine
CID 43561758
(2S)-2-amino-2-(2-chloro-4-methoxyphenyl)ethanol
CID 66514098
2-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 116863695
3-amino-3-(2-chloro-4-methoxyphenyl)-2-(methylamino)propanoic acid
CID 116946910
2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946360
3-amino-3-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 82284820
2-(2-chloro-4-methoxyphenyl)-3-methylbutanoic acid
CID 82293515
1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 43561856

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile (CID 116946359) is 2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile is COc1ccc(C(N)C(C#N)C(C)C)c(Cl)c1.
What is the InChIKey of 2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile?
The InChIKey is YEISLNMRHXUZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-8(2)11(7-15)13(16)10-5-4-9(17-3)6-12(10)14/h4-6,8,11,13H,16H2,1-3H3.
What are the key properties of 2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile?
2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile has a molecular weight of 252.74 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116946359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).