3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine

C17H25NO — CID 60801193

IUPAC3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine
SMILESCCCCCCCOc1ccc(C)cc1C#CCN
InChIInChI=1S/C17H25NO/c1-3-4-5-6-7-13-19-17-11-10-15(2)14-16(17)9-8-12-18/h10-11,14H,3-7,12-13,18H2,1-2H3
InChIKeyFTZPOCSDFSONMD-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.65
Rot. Bonds7

About 3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine

3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine (PubChem CID 60801193) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine
PubChem CID60801193
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine
SMILESCCCCCCCOc1ccc(C)cc1C#CCN
InChIInChI=1S/C17H25NO/c1-3-4-5-6-7-13-19-17-11-10-15(2)14-16(17)9-8-12-18/h10-11,14H,3-7,12-13,18H2,1-2H3
InChIKeyFTZPOCSDFSONMD-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464
3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 63418926
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine
CID 60801034
3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 60921910
3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine
CID 83134647
4-methyl-2-methylsulfanyl-1-octoxybenzene
CID 20650378
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 54923523
2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
CID 104648761
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063

Frequently Asked Questions

What is the IUPAC name of 3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine?
The IUPAC name of 3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine (CID 60801193) is 3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine.
What is the SMILES notation for 3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine?
The canonical SMILES for 3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine is CCCCCCCOc1ccc(C)cc1C#CCN.
What is the InChIKey of 3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine?
The InChIKey is FTZPOCSDFSONMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-4-5-6-7-13-19-17-11-10-15(2)14-16(17)9-8-12-18/h10-11,14H,3-7,12-13,18H2,1-2H3.
What are the key properties of 3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine?
3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine has a molecular weight of 259.39 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine is sourced from PubChem (CID 60801193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).