N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine

C18H28ClN — CID 72793514

IUPACN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine
SMILESCCCCCCCN(CC)C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H28ClN/c1-3-5-6-7-8-15-20(4-2)16-9-10-17-11-13-18(19)14-12-17/h9-14H,3-8,15-16H2,1-2H3/b10-9+
InChIKeyKNBLIWVXPBVCRS-MDZDMXLPSA-N
MW293.88 g/mol
LogP5.65
Rot. Bonds10

About N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine

N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine (PubChem CID 72793514) has the molecular formula C18H28ClN and a molecular weight of 293.88 g/mol. Its IUPAC name is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine.

Molecular Properties

Compound NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine
PubChem CID72793514
Molecular FormulaC18H28ClN
Molecular Weight293.88 g/mol
Exact Mass293.19
IUPAC NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine
SMILESCCCCCCCN(CC)C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H28ClN/c1-3-5-6-7-8-15-20(4-2)16-9-10-17-11-13-18(19)14-12-17/h9-14H,3-8,15-16H2,1-2H3/b10-9+
InChIKeyKNBLIWVXPBVCRS-MDZDMXLPSA-N
XLogP5.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.88
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine?
The IUPAC name of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine (CID 72793514) is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine.
What is the SMILES notation for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine?
The canonical SMILES for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine is CCCCCCCN(CC)C/C=C/c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine?
The InChIKey is KNBLIWVXPBVCRS-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H28ClN/c1-3-5-6-7-8-15-20(4-2)16-9-10-17-11-13-18(19)14-12-17/h9-14H,3-8,15-16H2,1-2H3/b10-9+.
What are the key properties of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine?
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine has a molecular weight of 293.88 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylheptan-1-amine is sourced from PubChem (CID 72793514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).