(2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile

C13H17ClN2O2 — CID 164554047

IUPAC(2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile
SMILESCOc1ccc(C[C@](C)(C#N)NCCl)cc1OC
InChIInChI=1S/C13H17ClN2O2/c1-13(8-15,16-9-14)7-10-4-5-11(17-2)12(6-10)18-3/h4-6,16H,7,9H2,1-3H3/t13-/m1/s1
InChIKeyVHOOJDWVWXQUJG-CYBMUJFWSA-N
MW268.74 g/mol
LogP2.31
Rot. Bonds6

About (2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile

(2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile (PubChem CID 164554047) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is (2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile
PubChem CID164554047
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name(2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile
SMILESCOc1ccc(C[C@](C)(C#N)NCCl)cc1OC
InChIInChI=1S/C13H17ClN2O2/c1-13(8-15,16-9-14)7-10-4-5-11(17-2)12(6-10)18-3/h4-6,16H,7,9H2,1-3H3/t13-/m1/s1
InChIKeyVHOOJDWVWXQUJG-CYBMUJFWSA-N
XLogP2.31
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile
CID 28702633
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine
CID 19868328
2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile
CID 82129305
2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium
CID 7659355
2-(cyclopropylamino)-3-(4-ethyl-2-methoxyphenoxy)-2-methylpropanenitrile
CID 107667870
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
CID 115129256
3-(3,4-dimethoxyphenyl)-N-ethyl-1,1,1-trifluoro-2-methylpropan-2-amine
CID 66204548
5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256732
3-(3,4-dimethoxyphenyl)-1,1,1-trifluoro-N,2-dimethylpropan-2-amine
CID 66205349
N-[(3,4-dimethoxyphenyl)methyl]-2-methylpentan-2-amine
CID 113234422
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylpentan-2-amine
CID 115621687

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile?
The IUPAC name of (2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile (CID 164554047) is (2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for (2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for (2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile is COc1ccc(C[C@](C)(C#N)NCCl)cc1OC.
What is the InChIKey of (2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile?
The InChIKey is VHOOJDWVWXQUJG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-13(8-15,16-9-14)7-10-4-5-11(17-2)12(6-10)18-3/h4-6,16H,7,9H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile?
(2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile has a molecular weight of 268.74 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 164554047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).