1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile

C16H22N2O — CID 115242542

IUPAC1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
SMILESCOc1c(C)cc(CCNCC2(C#N)CC2)cc1C
InChIInChI=1S/C16H22N2O/c1-12-8-14(9-13(2)15(12)19-3)4-7-18-11-16(10-17)5-6-16/h8-9,18H,4-7,11H2,1-3H3
InChIKeyURJWNEJDMZXDEA-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.75
Rot. Bonds6

About 1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile

1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile (PubChem CID 115242542) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
PubChem CID115242542
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
SMILESCOc1c(C)cc(CCNCC2(C#N)CC2)cc1C
InChIInChI=1S/C16H22N2O/c1-12-8-14(9-13(2)15(12)19-3)4-7-18-11-16(10-17)5-6-16/h8-9,18H,4-7,11H2,1-3H3
InChIKeyURJWNEJDMZXDEA-UHFFFAOYSA-N
XLogP2.75
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(3,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242454
1-[[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242514
[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methanol
CID 115229389
1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242478
1-[[2-(3-methylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242532
1-[[2-(4-ethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242451
1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242493
1-[[2-(2-methylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242531
1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242459
1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245090
1-[(2-methoxy-4,6-dimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115241999
1-[(4-methoxy-N,3,5-trimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242171

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile (CID 115242542) is 1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile is COc1c(C)cc(CCNCC2(C#N)CC2)cc1C.
What is the InChIKey of 1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is URJWNEJDMZXDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-8-14(9-13(2)15(12)19-3)4-7-18-11-16(10-17)5-6-16/h8-9,18H,4-7,11H2,1-3H3.
What are the key properties of 1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115242542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).