2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile

C13H17ClN2O — CID 115131477

IUPAC2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile
SMILESCOc1ccc(C(C)(C)CNCC#N)cc1Cl
InChIInChI=1S/C13H17ClN2O/c1-13(2,9-16-7-6-15)10-4-5-12(17-3)11(14)8-10/h4-5,8,16H,7,9H2,1-3H3
InChIKeyUCTIQPPTZPSUJT-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.74
Rot. Bonds5

About 2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile

2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile (PubChem CID 115131477) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile
PubChem CID115131477
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile
SMILESCOc1ccc(C(C)(C)CNCC#N)cc1Cl
InChIInChI=1S/C13H17ClN2O/c1-13(2,9-16-7-6-15)10-4-5-12(17-3)11(14)8-10/h4-5,8,16H,7,9H2,1-3H3
InChIKeyUCTIQPPTZPSUJT-UHFFFAOYSA-N
XLogP2.74
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(bromomethyl)-2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-amine
CID 115262519
2-(3-chloro-4-methoxyphenyl)-N,2-dimethylpropan-1-amine
CID 82081284
2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 82126929
2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82077904
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232114
2-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]acetonitrile
CID 115131481
N'-[2-(4-methoxy-3-propan-2-ylphenyl)-2-methylpropyl]-N-methylmethanediamine
CID 115227470
N-[3-(3-chloro-4-methoxyphenyl)-3-methylbutyl]cyclopropanamine
CID 79829925
2-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 62595876
4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65247556
2-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115130626

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile?
The IUPAC name of 2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile (CID 115131477) is 2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile.
What is the SMILES notation for 2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile?
The canonical SMILES for 2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile is COc1ccc(C(C)(C)CNCC#N)cc1Cl.
What is the InChIKey of 2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile?
The InChIKey is UCTIQPPTZPSUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-13(2,9-16-7-6-15)10-4-5-12(17-3)11(14)8-10/h4-5,8,16H,7,9H2,1-3H3.
What are the key properties of 2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile?
2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile has a molecular weight of 252.74 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile is sourced from PubChem (CID 115131477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).