5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile

C16H20N2O — CID 65340764

IUPAC5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCC2CC=CCC2)cc1C#N
InChIInChI=1S/C16H20N2O/c1-19-16-8-7-14(9-15(16)10-17)12-18-11-13-5-3-2-4-6-13/h2-3,7-9,13,18H,4-6,11-12H2,1H3
InChIKeyIGDRWPVQCKTYFF-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.01
Rot. Bonds5

About 5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile

5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile (PubChem CID 65340764) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile
PubChem CID65340764
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCC2CC=CCC2)cc1C#N
InChIInChI=1S/C16H20N2O/c1-19-16-8-7-14(9-15(16)10-17)12-18-11-13-5-3-2-4-6-13/h2-3,7-9,13,18H,4-6,11-12H2,1H3
InChIKeyIGDRWPVQCKTYFF-UHFFFAOYSA-N
XLogP3.01
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115652162
5-[[2-(cyclopropylmethoxy)ethylamino]methyl]-2-methoxybenzonitrile
CID 103699306
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
4-[[(3-hydroxycyclopentyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106129848
5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile
CID 115653368
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787482
5-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]-2-methoxybenzonitrile
CID 103699184
N-(cyclohex-3-en-1-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 4792508
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 43317290

Frequently Asked Questions

What is the IUPAC name of 5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile (CID 65340764) is 5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile is COc1ccc(CNCC2CC=CCC2)cc1C#N.
What is the InChIKey of 5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile?
The InChIKey is IGDRWPVQCKTYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-19-16-8-7-14(9-15(16)10-17)12-18-11-13-5-3-2-4-6-13/h2-3,7-9,13,18H,4-6,11-12H2,1H3.
What are the key properties of 5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile?
5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile has a molecular weight of 256.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclohex-3-en-1-ylmethylamino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65340764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).