4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine

C13H17N — CID 126974044

IUPAC4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine
SMILESCc1cccc(C#CC(N)C(C)C)c1
InChIInChI=1S/C13H17N/c1-10(2)13(14)8-7-12-6-4-5-11(3)9-12/h4-6,9-10,13H,14H2,1-3H3
InChIKeySEIHATVELQXJHG-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.33
Rot. Bonds1

About 4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine

4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine (PubChem CID 126974044) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine.

Molecular Properties

Compound Name4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine
PubChem CID126974044
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine
SMILESCc1cccc(C#CC(N)C(C)C)c1
InChIInChI=1S/C13H17N/c1-10(2)13(14)8-7-12-6-4-5-11(3)9-12/h4-6,9-10,13H,14H2,1-3H3
InChIKeySEIHATVELQXJHG-UHFFFAOYSA-N
XLogP2.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.33
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

2-(3-methylphenyl)ethynamine
CID 139714953
1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986459
ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
CID 145152115
2-methyl-4-(3-methylphenyl)but-3-yn-2-amine
CID 63997683
N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride
CID 45127578
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
(1R)-2-methyl-1-(3-methylphenyl)propan-1-amine
CID 45072365
1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
CID 70506161
6-(3-methylphenyl)hex-5-yn-1-amine
CID 103691725
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
4-methyl-1-(5-methylthiophen-2-yl)pent-1-yn-3-amine
CID 130481371
(2S)-4-(3-aminophenyl)but-3-yn-2-ol
CID 129391691

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine?
The IUPAC name of 4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine (CID 126974044) is 4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine.
What is the SMILES notation for 4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine?
The canonical SMILES for 4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine is Cc1cccc(C#CC(N)C(C)C)c1.
What is the InChIKey of 4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine?
The InChIKey is SEIHATVELQXJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-10(2)13(14)8-7-12-6-4-5-11(3)9-12/h4-6,9-10,13H,14H2,1-3H3.
What are the key properties of 4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine?
4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine has a molecular weight of 187.29 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methylphenyl)pent-1-yn-3-amine is sourced from PubChem (CID 126974044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).