1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine

C14H22N2 — CID 174913202

IUPAC1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC=C.CC(N)c1ccccc1
InChIInChI=1S/C8H11N.C6H11N/c1-7(9)8-5-3-2-4-6-8;1-3-5-7-6-4-2/h2-7H,9H2,1H3;3-4,7H,1-2,5-6H2
InChIKeyGOQLTIDLGDOBOZ-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.65
Rot. Bonds5

About 1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine

1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine (PubChem CID 174913202) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound Name1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine
PubChem CID174913202
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC=C.CC(N)c1ccccc1
InChIInChI=1S/C8H11N.C6H11N/c1-7(9)8-5-3-2-4-6-8;1-3-5-7-6-4-2/h2-7H,9H2,1H3;3-4,7H,1-2,5-6H2
InChIKeyGOQLTIDLGDOBOZ-UHFFFAOYSA-N
XLogP2.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of 1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine (CID 174913202) is 1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for 1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for 1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine is C=CCNCC=C.CC(N)c1ccccc1.
What is the InChIKey of 1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine?
The InChIKey is GOQLTIDLGDOBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C6H11N/c1-7(9)8-5-3-2-4-6-8;1-3-5-7-6-4-2/h2-7H,9H2,1H3;3-4,7H,1-2,5-6H2.
What are the key properties of 1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine?
1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine has a molecular weight of 218.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethanamine;N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 174913202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).