3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine

C17H25NO — CID 83134647

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

About 3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine

3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine (PubChem CID 83134647) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine
PubChem CID83134647
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine
SMILESCCCCCCCOc1ccc(C#CCN)c(C)c1
InChIInChI=1S/C17H25NO/c1-3-4-5-6-7-13-19-17-11-10-16(9-8-12-18)15(2)14-17/h10-11,14H,3-7,12-13,18H2,1-2H3
InChIKeyTXAHOHBQHMDZKF-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'}

Analyze 3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloroprop-1-ynyl)-4-heptoxy-2-methylbenzene
CID 83135338
3-(4-hexoxy-2-methylphenyl)prop-2-yn-1-ol
CID 83135099
1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene
CID 83134397
4-(4-hexoxy-2-methylphenyl)but-3-yn-1-ol
CID 83135333
3-[2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 83134968
3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 83134569
3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801193
2-methyl-4-nonoxyaniline
CID 43128997
3-(2-methyl-4-pentan-2-yloxyphenyl)prop-2-yn-1-amine
CID 107885433
3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83134488
3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012966
3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 83135199

Frequently Asked Questions

What is the IUPAC name of 3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine?
The IUPAC name of 3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine (CID 83134647) is 3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine.
What is the SMILES notation for 3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine?
The canonical SMILES for 3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine is CCCCCCCOc1ccc(C#CCN)c(C)c1.
What is the InChIKey of 3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine?
The InChIKey is TXAHOHBQHMDZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-4-5-6-7-13-19-17-11-10-16(9-8-12-18)15(2)14-17/h10-11,14H,3-7,12-13,18H2,1-2H3.
What are the key properties of 3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine?
3-(4-heptoxy-2-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-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine is sourced from PubChem (CID 83134647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).