1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid

C14H21NO4S — CID 175100507

IUPAC1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid
SMILESC=CCC(CC=C)C(N)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C14H19N.H2O4S/c1-3-8-12(9-4-2)14(15)13-10-6-5-7-11-13;1-5(2,3)4/h3-7,10-12,14H,1-2,8-9,15H2;(H2,1,2,3,4)
InChIKeyAYPBSXVZVUSEQP-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.80
Rot. Bonds6

About 1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid

1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid (PubChem CID 175100507) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid.

Molecular Properties

Compound Name1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid
PubChem CID175100507
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid
SMILESC=CCC(CC=C)C(N)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C14H19N.H2O4S/c1-3-8-12(9-4-2)14(15)13-10-6-5-7-11-13;1-5(2,3)4/h3-7,10-12,14H,1-2,8-9,15H2;(H2,1,2,3,4)
InChIKeyAYPBSXVZVUSEQP-UHFFFAOYSA-N
XLogP2.80
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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(1-iodo-2-prop-2-enylpent-4-enyl)benzene
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pent-4-en-2-yl 3-amino-3-phenylpropanoate
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CID 173444348

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid?
The IUPAC name of 1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid (CID 175100507) is 1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid.
What is the SMILES notation for 1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid?
The canonical SMILES for 1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid is C=CCC(CC=C)C(N)c1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid?
The InChIKey is AYPBSXVZVUSEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N.H2O4S/c1-3-8-12(9-4-2)14(15)13-10-6-5-7-11-13;1-5(2,3)4/h3-7,10-12,14H,1-2,8-9,15H2;(H2,1,2,3,4).
What are the key properties of 1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid?
1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid has a molecular weight of 299.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid is sourced from PubChem (CID 175100507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).