2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride

C16H23ClN- — CID 19627969

IUPAC2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride
SMILESCc1cccc(CNCCC2=CCCCC2)c1.[Cl-]
InChIInChI=1S/C16H23N.ClH/c1-14-6-5-9-16(12-14)13-17-11-10-15-7-3-2-4-8-15;/h5-7,9,12,17H,2-4,8,10-11,13H2,1H3;1H/p-1
InChIKeyJFYXCAAGUDVWLI-UHFFFAOYSA-M
MW264.82 g/mol
LogP0.98
Rot. Bonds5

About 2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride

2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride (PubChem CID 19627969) has the molecular formula C16H23ClN- and a molecular weight of 264.82 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride
PubChem CID19627969
Molecular FormulaC16H23ClN-
Molecular Weight264.82 g/mol
Exact Mass264.15
IUPAC Name2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride
SMILESCc1cccc(CNCCC2=CCCCC2)c1.[Cl-]
InChIInChI=1S/C16H23N.ClH/c1-14-6-5-9-16(12-14)13-17-11-10-15-7-3-2-4-8-15;/h5-7,9,12,17H,2-4,8,10-11,13H2,1H3;1H/p-1
InChIKeyJFYXCAAGUDVWLI-UHFFFAOYSA-M
XLogP0.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.82
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopenten-1-yl)-N-[(3-methylphenyl)methyl]ethanamine
CID 115762870
2-(cyclohexen-1-yl)-N-[[3-[[2-(cyclohexen-1-yl)ethylamino]methyl]phenyl]methyl]ethanamine
CID 142601205
2-[2-(cyclohexen-1-yl)ethylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 108993808
N-benzyl-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 11948838
2-(cyclohexen-1-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 17210383
N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108959301
2-(cyclohexen-1-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine;hydrochloride
CID 17210382
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885542
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
2-(cyclopenten-1-yl)-N-(naphthalen-2-ylmethyl)ethanamine
CID 106169984
2-(cyclopenten-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 103845245
2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine
CID 94074436

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride (CID 19627969) is 2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride is Cc1cccc(CNCCC2=CCCCC2)c1.[Cl-].
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride?
The InChIKey is JFYXCAAGUDVWLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23N.ClH/c1-14-6-5-9-16(12-14)13-17-11-10-15-7-3-2-4-8-15;/h5-7,9,12,17H,2-4,8,10-11,13H2,1H3;1H/p-1.
What are the key properties of 2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride?
2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride has a molecular weight of 264.82 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride is sourced from PubChem (CID 19627969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).