3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine

C12H13N — CID 169473162

IUPAC3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine
SMILESC#Cc1ccc(C=CCNC)cc1
InChIInChI=1S/C12H13N/c1-3-11-6-8-12(9-7-11)5-4-10-13-2/h1,4-9,13H,10H2,2H3
InChIKeyRQJNWJQEOJUSQC-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.90
Rot. Bonds3

About 3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine

3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine (PubChem CID 169473162) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine
PubChem CID169473162
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine
SMILESC#Cc1ccc(C=CCNC)cc1
InChIInChI=1S/C12H13N/c1-3-11-6-8-12(9-7-11)5-4-10-13-2/h1,4-9,13H,10H2,2H3
InChIKeyRQJNWJQEOJUSQC-UHFFFAOYSA-N
XLogP1.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
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 3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine?
The IUPAC name of 3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine (CID 169473162) is 3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine.
What is the SMILES notation for 3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine?
The canonical SMILES for 3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine is C#Cc1ccc(C=CCNC)cc1.
What is the InChIKey of 3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine?
The InChIKey is RQJNWJQEOJUSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-3-11-6-8-12(9-7-11)5-4-10-13-2/h1,4-9,13H,10H2,2H3.
What are the key properties of 3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine?
3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine has a molecular weight of 171.24 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynylphenyl)-N-methylprop-2-en-1-amine is sourced from PubChem (CID 169473162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).