1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile

C16H22N2O — CID 115242493

IUPAC1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
SMILESCCc1cc(CCNCC2(C#N)CC2)ccc1OC
InChIInChI=1S/C16H22N2O/c1-3-14-10-13(4-5-15(14)19-2)6-9-18-12-16(11-17)7-8-16/h4-5,10,18H,3,6-9,12H2,1-2H3
InChIKeyPOVVNQXSUJNROP-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.69
Rot. Bonds7

About 1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile

1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile (PubChem CID 115242493) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
PubChem CID115242493
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
SMILESCCc1cc(CCNCC2(C#N)CC2)ccc1OC
InChIInChI=1S/C16H22N2O/c1-3-14-10-13(4-5-15(14)19-2)6-9-18-12-16(11-17)7-8-16/h4-5,10,18H,3,6-9,12H2,1-2H3
InChIKeyPOVVNQXSUJNROP-UHFFFAOYSA-N
XLogP2.69
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.69
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-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242478
1-[[2-(4-ethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242451
[1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropyl]methanol
CID 115243653
1-[[2-(3,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242454
1-[(5-ethyl-2-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837091
1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242542
1-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242210
1-[[(2-methoxy-5-methylphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242207
1-[[2-(3-methylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242532
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242214
1-[[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242514
4-[2-(3-ethyl-4-methoxyphenyl)ethylamino]butan-1-ol
CID 115217777

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile (CID 115242493) is 1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile is CCc1cc(CCNCC2(C#N)CC2)ccc1OC.
What is the InChIKey of 1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is POVVNQXSUJNROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-14-10-13(4-5-15(14)19-2)6-9-18-12-16(11-17)7-8-16/h4-5,10,18H,3,6-9,12H2,1-2H3.
What are the key properties of 1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile?
1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-ethyl-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115242493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).