1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine

C15H21N — CID 114977787

IUPAC1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)c1ccc(C)cc1C
InChIInChI=1S/C15H21N/c1-5-7-15(16-10-6-2)14-9-8-12(3)11-13(14)4/h1,8-9,11,15-16H,6-7,10H2,2-4H3
InChIKeyDSMFAUDWJUVHNQ-UHFFFAOYSA-N
MW215.34 g/mol
LogP3.37
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine

1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine (PubChem CID 114977787) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine
PubChem CID114977787
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)c1ccc(C)cc1C
InChIInChI=1S/C15H21N/c1-5-7-15(16-10-6-2)14-9-8-12(3)11-13(14)4/h1,8-9,11,15-16H,6-7,10H2,2-4H3
InChIKeyDSMFAUDWJUVHNQ-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine
CID 114977493
1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine
CID 114977026
2-(2,4-dimethylphenyl)-2-(propylamino)acetonitrile
CID 43115225
1-(2,4-dimethylphenyl)-3-methyl-N-propylhexan-1-amine
CID 115845635
1-(2,4-dimethylphenyl)-5-methyl-N-propylhexan-1-amine
CID 105028958
N-[2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
CID 64651316
1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine
CID 114976919
ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235879
1-(2,4-dimethylphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 115848588
1-(2,4-dimethylphenyl)-N'-methyl-N'-(2-methylbutan-2-yl)-N-propylethane-1,2-diamine
CID 63982501
N-[1-(2,4-dimethylphenyl)-2-phenoxyethyl]propan-1-amine
CID 63416221
N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
CID 64651695

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine?
The IUPAC name of 1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine (CID 114977787) is 1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine is C#CCC(NCCC)c1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine?
The InChIKey is DSMFAUDWJUVHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N/c1-5-7-15(16-10-6-2)14-9-8-12(3)11-13(14)4/h1,8-9,11,15-16H,6-7,10H2,2-4H3.
What are the key properties of 1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine?
1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine has a molecular weight of 215.34 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine is sourced from PubChem (CID 114977787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).