1-(3,5-dimethylphenyl)pent-3-yn-1-amine

C13H17N — CID 115819144

IUPAC1-(3,5-dimethylphenyl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1cc(C)cc(C)c1
InChIInChI=1S/C13H17N/c1-4-5-6-13(14)12-8-10(2)7-11(3)9-12/h7-9,13H,6,14H2,1-3H3
InChIKeyGMEGWNORPPDYHP-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.72
Rot. Bonds2

About 1-(3,5-dimethylphenyl)pent-3-yn-1-amine

1-(3,5-dimethylphenyl)pent-3-yn-1-amine (PubChem CID 115819144) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)pent-3-yn-1-amine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)pent-3-yn-1-amine
PubChem CID115819144
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1-(3,5-dimethylphenyl)pent-3-yn-1-amine
SMILESCC#CCC(N)c1cc(C)cc(C)c1
InChIInChI=1S/C13H17N/c1-4-5-6-13(14)12-8-10(2)7-11(3)9-12/h7-9,13H,6,14H2,1-3H3
InChIKeyGMEGWNORPPDYHP-UHFFFAOYSA-N
XLogP2.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.72
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-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine
CID 115819903
1-(4-iodophenyl)pent-3-yn-1-amine
CID 115819140
1-pyrimidin-5-ylpent-3-yn-1-amine
CID 102923310
1-pyridin-4-ylpent-3-yn-1-amine
CID 62311977
2-amino-2-(3,5-dimethylphenyl)ethanol
CID 60756661
1,2-bis(3,5-dimethylphenyl)ethanamine
CID 55096005
1-(3,5-dimethylphenyl)-3,5-dimethylhexan-1-amine
CID 114201703
1-(3-chloro-4-fluorophenyl)pent-3-yn-1-amine
CID 63093128
1-(2,5-dimethylfuran-3-yl)pent-3-yn-1-amine
CID 115819722
(1R)-1-(3,5-dimethylphenyl)hexan-1-amine
CID 171202167
1-(3,5-dimethylphenyl)-5-methylhexan-1-amine
CID 105028512
1-(3-ethoxyphenyl)pent-3-yn-1-amine
CID 62309982

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)pent-3-yn-1-amine?
The IUPAC name of 1-(3,5-dimethylphenyl)pent-3-yn-1-amine (CID 115819144) is 1-(3,5-dimethylphenyl)pent-3-yn-1-amine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)pent-3-yn-1-amine?
The canonical SMILES for 1-(3,5-dimethylphenyl)pent-3-yn-1-amine is CC#CCC(N)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)pent-3-yn-1-amine?
The InChIKey is GMEGWNORPPDYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-4-5-6-13(14)12-8-10(2)7-11(3)9-12/h7-9,13H,6,14H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)pent-3-yn-1-amine?
1-(3,5-dimethylphenyl)pent-3-yn-1-amine has a molecular weight of 187.29 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)pent-3-yn-1-amine is sourced from PubChem (CID 115819144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).