3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol

C18H25NO2 — CID 63631805

IUPAC3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)cc1CN(C)CC1CCCC1
InChIInChI=1S/C18H25NO2/c1-19(13-16-6-3-4-7-16)14-17-12-15(8-5-11-20)9-10-18(17)21-2/h9-10,12,16,20H,3-4,6-7,11,13-14H2,1-2H3
InChIKeyVAOSPYYWHXSDBI-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.66
Rot. Bonds5

About 3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol

3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol (PubChem CID 63631805) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
PubChem CID63631805
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)cc1CN(C)CC1CCCC1
InChIInChI=1S/C18H25NO2/c1-19(13-16-6-3-4-7-16)14-17-12-15(8-5-11-20)9-10-18(17)21-2/h9-10,12,16,20H,3-4,6-7,11,13-14H2,1-2H3
InChIKeyVAOSPYYWHXSDBI-UHFFFAOYSA-N
XLogP2.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.66
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-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 54970322
3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 55125764
3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 102869818
3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 62141418
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxyaniline
CID 62861974
N-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-1-cyclohexyl-N-methylmethanamine
CID 62018368
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62861744
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-1-cyclopentyl-N-methylmethanamine
CID 65338383
1-[3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxyphenyl]-N-methylethanamine
CID 62859874
[4-methoxy-3-[[methyl(oxan-3-ylmethyl)amino]methyl]phenyl]methanol
CID 63711599
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-[(3R)-oxan-3-yl]methanamine
CID 124548892
1-cyclopropyl-N-[[2-methoxy-5-(methylaminomethyl)phenyl]methyl]-N-methylmethanamine
CID 62017230

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol (CID 63631805) is 3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol is COc1ccc(C#CCO)cc1CN(C)CC1CCCC1.
What is the InChIKey of 3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The InChIKey is VAOSPYYWHXSDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-19(13-16-6-3-4-7-16)14-17-12-15(8-5-11-20)9-10-18(17)21-2/h9-10,12,16,20H,3-4,6-7,11,13-14H2,1-2H3.
What are the key properties of 3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol has a molecular weight of 287.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63631805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).