2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine

C18H27NO3 — CID 18778647

IUPAC2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1cc(CNCCC2=CCCCC2)cc(OC)c1OC
InChIInChI=1S/C18H27NO3/c1-20-16-11-15(12-17(21-2)18(16)22-3)13-19-10-9-14-7-5-4-6-8-14/h7,11-12,19H,4-6,8-10,13H2,1-3H3
InChIKeyAIJLPBKUQAHAGN-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.69
Rot. Bonds8

About 2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine

2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine (PubChem CID 18778647) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
PubChem CID18778647
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1cc(CNCCC2=CCCCC2)cc(OC)c1OC
InChIInChI=1S/C18H27NO3/c1-20-16-11-15(12-17(21-2)18(16)22-3)13-19-10-9-14-7-5-4-6-8-14/h7,11-12,19H,4-6,8-10,13H2,1-3H3
InChIKeyAIJLPBKUQAHAGN-UHFFFAOYSA-N
XLogP3.69
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210017
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 27666325
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 17210314
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210009
5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile
CID 103845317
2-(cyclohexen-1-yl)-N-[[3-[[2-(cyclohexen-1-yl)ethylamino]methyl]phenyl]methyl]ethanamine
CID 142601205
2-(cyclohexen-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17210043
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 3881246
1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111208921
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methylamino]acetamide
CID 108993937
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013356
2-(cyclohexen-1-yl)-N-[(3-methylphenyl)methyl]ethanamine chloride
CID 19627969

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine (CID 18778647) is 2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine is COc1cc(CNCCC2=CCCCC2)cc(OC)c1OC.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine?
The InChIKey is AIJLPBKUQAHAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-20-16-11-15(12-17(21-2)18(16)22-3)13-19-10-9-14-7-5-4-6-8-14/h7,11-12,19H,4-6,8-10,13H2,1-3H3.
What are the key properties of 2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine?
2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine has a molecular weight of 305.42 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 18778647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).