N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine

C13H17N — CID 59766585

IUPACN-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine
SMILESC#CCN(C)C(C)c1ccc(C)cc1
InChIInChI=1S/C13H17N/c1-5-10-14(4)12(3)13-8-6-11(2)7-9-13/h1,6-9,12H,10H2,2-4H3
InChIKeyWXJVBXXBSXKNEK-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.62
Rot. Bonds3

About N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine

N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine (PubChem CID 59766585) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine
PubChem CID59766585
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine
SMILESC#CCN(C)C(C)c1ccc(C)cc1
InChIInChI=1S/C13H17N/c1-5-10-14(4)12(3)13-8-6-11(2)7-9-13/h1,6-9,12H,10H2,2-4H3
InChIKeyWXJVBXXBSXKNEK-UHFFFAOYSA-N
XLogP2.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine?
The IUPAC name of N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine (CID 59766585) is N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine is C#CCN(C)C(C)c1ccc(C)cc1.
What is the InChIKey of N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine?
The InChIKey is WXJVBXXBSXKNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-5-10-14(4)12(3)13-8-6-11(2)7-9-13/h1,6-9,12H,10H2,2-4H3.
What are the key properties of N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine?
N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine has a molecular weight of 187.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine is sourced from PubChem (CID 59766585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).