4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol

C15H21NO — CID 3138071

IUPAC4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)C(N)Cc1ccccc1
InChIInChI=1S/C15H21NO/c1-3-10-15(17,11-4-2)14(16)12-13-8-6-5-7-9-13/h3-9,14,17H,1-2,10-12,16H2
InChIKeyXPQQEJWDGKNROZ-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.44
Rot. Bonds7

About 4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol

4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol (PubChem CID 3138071) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol
PubChem CID3138071
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)C(N)Cc1ccccc1
InChIInChI=1S/C15H21NO/c1-3-10-15(17,11-4-2)14(16)12-13-8-6-5-7-9-13/h3-9,14,17H,1-2,10-12,16H2
InChIKeyXPQQEJWDGKNROZ-UHFFFAOYSA-N
XLogP2.44
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol?
The IUPAC name of 4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol (CID 3138071) is 4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol?
The canonical SMILES for 4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)C(N)Cc1ccccc1.
What is the InChIKey of 4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol?
The InChIKey is XPQQEJWDGKNROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-10-15(17,11-4-2)14(16)12-13-8-6-5-7-9-13/h3-9,14,17H,1-2,10-12,16H2.
What are the key properties of 4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol?
4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol has a molecular weight of 231.34 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2-phenylethyl)hepta-1,6-dien-4-ol is sourced from PubChem (CID 3138071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).