2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine

C18H23NO — CID 94074436

IUPAC2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine
SMILESC#CCOc1cccc(CNCCC2=CCCCC2)c1
InChIInChI=1S/C18H23NO/c1-2-13-20-18-10-6-9-17(14-18)15-19-12-11-16-7-4-3-5-8-16/h1,6-7,9-10,14,19H,3-5,8,11-13,15H2
InChIKeyZCMHHYIIPLTBSG-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.68
Rot. Bonds7

About 2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine

2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine (PubChem CID 94074436) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine
PubChem CID94074436
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine
SMILESC#CCOc1cccc(CNCCC2=CCCCC2)c1
InChIInChI=1S/C18H23NO/c1-2-13-20-18-10-6-9-17(14-18)15-19-12-11-16-7-4-3-5-8-16/h1,6-7,9-10,14,19H,3-5,8,11-13,15H2
InChIKeyZCMHHYIIPLTBSG-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-yl)-N-[[3-[[2-(cyclohexen-1-yl)ethylamino]methyl]phenyl]methyl]ethanamine
CID 142601205
2-(cyclohexen-1-yl)-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 17210091
2-(cyclohexen-1-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 17210383
2-(cyclohexen-1-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]ethanamine;hydrochloride
CID 17210382
2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride
CID 19627969
2-(cyclopenten-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 103845245
N-benzyl-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 11948838
2-(cyclopenten-1-yl)-N-[(3-methylphenyl)methyl]ethanamine
CID 115762870
2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 106169750
2-(cyclopenten-1-yl)-N-(naphthalen-2-ylmethyl)ethanamine
CID 106169984
N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
CID 98128493
N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine
CID 94074251

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine (CID 94074436) is 2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine is C#CCOc1cccc(CNCCC2=CCCCC2)c1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine?
The InChIKey is ZCMHHYIIPLTBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-2-13-20-18-10-6-9-17(14-18)15-19-12-11-16-7-4-3-5-8-16/h1,6-7,9-10,14,19H,3-5,8,11-13,15H2.
What are the key properties of 2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine?
2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine has a molecular weight of 269.39 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[(3-prop-2-ynoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 94074436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).