N-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine

C19H31N — CID 72793520

IUPACN-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine
SMILESCCCCCCCN(CC)C/C=C/Cc1ccccc1
InChIInChI=1S/C19H31N/c1-3-5-6-7-12-17-20(4-2)18-13-11-16-19-14-9-8-10-15-19/h8-11,13-15H,3-7,12,16-18H2,1-2H3/b13-11+
InChIKeyIEBPXKBSRQKVOZ-ACCUITESSA-N
MW273.46 g/mol
LogP5.08
Rot. Bonds11

About N-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine

N-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine (PubChem CID 72793520) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is N-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine
PubChem CID72793520
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC NameN-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine
SMILESCCCCCCCN(CC)C/C=C/Cc1ccccc1
InChIInChI=1S/C19H31N/c1-3-5-6-7-12-17-20(4-2)18-13-11-16-19-14-9-8-10-15-19/h8-11,13-15H,3-7,12,16-18H2,1-2H3/b13-11+
InChIKeyIEBPXKBSRQKVOZ-ACCUITESSA-N
XLogP5.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine?
The IUPAC name of N-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine (CID 72793520) is N-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine.
What is the SMILES notation for N-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine?
The canonical SMILES for N-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine is CCCCCCCN(CC)C/C=C/Cc1ccccc1.
What is the InChIKey of N-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine?
The InChIKey is IEBPXKBSRQKVOZ-ACCUITESSA-N. The full InChI is InChI=1S/C19H31N/c1-3-5-6-7-12-17-20(4-2)18-13-11-16-19-14-9-8-10-15-19/h8-11,13-15H,3-7,12,16-18H2,1-2H3/b13-11+.
What are the key properties of N-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine?
N-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine has a molecular weight of 273.46 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(E)-4-phenylbut-2-enyl]heptan-1-amine is sourced from PubChem (CID 72793520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).