4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine

C13H15N — CID 170495317

IUPAC4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine
SMILESC#Cc1cccc(C=CCCNC)c1
InChIInChI=1S/C13H15N/c1-3-12-8-6-9-13(11-12)7-4-5-10-14-2/h1,4,6-9,11,14H,5,10H2,2H3
InChIKeyPXNPQGPNPGEKRC-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.29
Rot. Bonds4

About 4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine

4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine (PubChem CID 170495317) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine
PubChem CID170495317
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine
SMILESC#Cc1cccc(C=CCCNC)c1
InChIInChI=1S/C13H15N/c1-3-12-8-6-9-13(11-12)7-4-5-10-14-2/h1,4,6-9,11,14H,5,10H2,2H3
InChIKeyPXNPQGPNPGEKRC-UHFFFAOYSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.29
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 4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine?
The IUPAC name of 4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine (CID 170495317) is 4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine is C#Cc1cccc(C=CCCNC)c1.
What is the InChIKey of 4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine?
The InChIKey is PXNPQGPNPGEKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-3-12-8-6-9-13(11-12)7-4-5-10-14-2/h1,4,6-9,11,14H,5,10H2,2H3.
What are the key properties of 4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine?
4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine has a molecular weight of 185.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 170495317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).