3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine

C18H25NO2 — CID 104706920

IUPAC3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine
SMILESCCC1CCCCC1Oc1ccc(OC)cc1C#CCN
InChIInChI=1S/C18H25NO2/c1-3-14-7-4-5-9-17(14)21-18-11-10-16(20-2)13-15(18)8-6-12-19/h10-11,13-14,17H,3-5,7,9,12,19H2,1-2H3
InChIKeyQJVXPNFOQLAWOE-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.35
Rot. Bonds4

About 3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine

3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine (PubChem CID 104706920) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine
PubChem CID104706920
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine
SMILESCCC1CCCCC1Oc1ccc(OC)cc1C#CCN
InChIInChI=1S/C18H25NO2/c1-3-14-7-4-5-9-17(14)21-18-11-10-16(20-2)13-15(18)8-6-12-19/h10-11,13-14,17H,3-5,7,9,12,19H2,1-2H3
InChIKeyQJVXPNFOQLAWOE-UHFFFAOYSA-N
XLogP3.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706862
2-(2-ethylcyclohexyl)oxy-4-methoxybenzaldehyde
CID 63862151
2-(2-ethylcyclohexyl)oxy-4-methoxybenzoic acid
CID 63862291
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926
N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N-ethylcyclopentanamine
CID 65325687
3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine
CID 104706850
3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 104706960
3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 104706985
3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325530
1-[5-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanamine
CID 63863014
3-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325221
4-(2-ethylcyclohexyl)oxy-3-methoxybenzoic acid
CID 63862114

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine (CID 104706920) is 3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine is CCC1CCCCC1Oc1ccc(OC)cc1C#CCN.
What is the InChIKey of 3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine?
The InChIKey is QJVXPNFOQLAWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-14-7-4-5-9-17(14)21-18-11-10-16(20-2)13-15(18)8-6-12-19/h10-11,13-14,17H,3-5,7,9,12,19H2,1-2H3.
What are the key properties of 3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine?
3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine has a molecular weight of 287.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethylcyclohexyl)oxy-5-methoxyphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 104706920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).