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

C11H13N — CID 4724074

IUPACN-[(4-methylphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(C)cc1
InChIInChI=1S/C11H13N/c1-3-8-12-9-11-6-4-10(2)5-7-11/h1,4-7,12H,8-9H2,2H3
InChIKeyHXBIXZMNCWBMHH-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.72
Rot. Bonds3

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

N-[(4-methylphenyl)methyl]prop-2-yn-1-amine (PubChem CID 4724074) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]prop-2-yn-1-amine
PubChem CID4724074
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC NameN-[(4-methylphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(C)cc1
InChIInChI=1S/C11H13N/c1-3-8-12-9-11-6-4-10(2)5-7-11/h1,4-7,12H,8-9H2,2H3
InChIKeyHXBIXZMNCWBMHH-UHFFFAOYSA-N
XLogP1.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]prop-2-yn-1-amine (CID 4724074) is N-[(4-methylphenyl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]prop-2-yn-1-amine is C#CCNCc1ccc(C)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]prop-2-yn-1-amine?
The InChIKey is HXBIXZMNCWBMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-3-8-12-9-11-6-4-10(2)5-7-11/h1,4-7,12H,8-9H2,2H3.
What are the key properties of N-[(4-methylphenyl)methyl]prop-2-yn-1-amine?
N-[(4-methylphenyl)methyl]prop-2-yn-1-amine has a molecular weight of 159.23 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 4724074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).