2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile

C16H24N2O — CID 115131524

IUPAC2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile
SMILESCOc1cc(C(C)C)ccc1C(C)(C)CNCC#N
InChIInChI=1S/C16H24N2O/c1-12(2)13-6-7-14(15(10-13)19-5)16(3,4)11-18-9-8-17/h6-7,10,12,18H,9,11H2,1-5H3
InChIKeyWHYOLXOJBRRWTK-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.21
Rot. Bonds6

About 2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile

2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile (PubChem CID 115131524) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile
PubChem CID115131524
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile
SMILESCOc1cc(C(C)C)ccc1C(C)(C)CNCC#N
InChIInChI=1S/C16H24N2O/c1-12(2)13-6-7-14(15(10-13)19-5)16(3,4)11-18-9-8-17/h6-7,10,12,18H,9,11H2,1-5H3
InChIKeyWHYOLXOJBRRWTK-UHFFFAOYSA-N
XLogP3.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.21
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'}

Analyze 2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-amine
CID 115262570
2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile
CID 115131233
2-[4-(difluoromethyl)-2-methoxyphenyl]-2-methylpropan-1-ol
CID 117332372
3-(dimethylamino)-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile
CID 116909931
2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131477
N-[2-(2-methoxy-5-propan-2-ylphenyl)-2-methylpropyl]acetamide
CID 115191415
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131487
2-(1-bromo-2-methylpropan-2-yl)-1-methoxy-4-propan-2-ylbenzene
CID 82094101
4-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232125
2-(2-methoxy-N-methyl-4-propan-2-ylanilino)-2-methylpropanenitrile
CID 115129156
2-cyano-N-(2-methoxy-4-propan-2-ylphenyl)butanamide
CID 115188135

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile?
The IUPAC name of 2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile (CID 115131524) is 2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile.
What is the SMILES notation for 2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile?
The canonical SMILES for 2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile is COc1cc(C(C)C)ccc1C(C)(C)CNCC#N.
What is the InChIKey of 2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile?
The InChIKey is WHYOLXOJBRRWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12(2)13-6-7-14(15(10-13)19-5)16(3,4)11-18-9-8-17/h6-7,10,12,18H,9,11H2,1-5H3.
What are the key properties of 2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile?
2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile has a molecular weight of 260.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile is sourced from PubChem (CID 115131524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).