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

C19H30ClN — CID 72793518

IUPACN-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine
SMILESCCCCCCCN(CC)C/C=C/Cc1ccc(Cl)cc1
InChIInChI=1S/C19H30ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h8,10,12-15H,3-7,9,11,16-17H2,1-2H3/b10-8+
InChIKeyRDBQYAIRRCCEQW-CSKARUKUSA-N
MW307.91 g/mol
LogP5.73
Rot. Bonds11

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

N-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine (PubChem CID 72793518) has the molecular formula C19H30ClN and a molecular weight of 307.91 g/mol. Its IUPAC name is N-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine.

Molecular Properties

Compound NameN-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine
PubChem CID72793518
Molecular FormulaC19H30ClN
Molecular Weight307.91 g/mol
Exact Mass307.21
IUPAC NameN-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine
SMILESCCCCCCCN(CC)C/C=C/Cc1ccc(Cl)cc1
InChIInChI=1S/C19H30ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h8,10,12-15H,3-7,9,11,16-17H2,1-2H3/b10-8+
InChIKeyRDBQYAIRRCCEQW-CSKARUKUSA-N
XLogP5.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.91
LogP ≤ 55.73
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-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine?
The IUPAC name of N-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine (CID 72793518) is N-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine.
What is the SMILES notation for N-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine?
The canonical SMILES for N-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine is CCCCCCCN(CC)C/C=C/Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine?
The InChIKey is RDBQYAIRRCCEQW-CSKARUKUSA-N. The full InChI is InChI=1S/C19H30ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h8,10,12-15H,3-7,9,11,16-17H2,1-2H3/b10-8+.
What are the key properties of N-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine?
N-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine has a molecular weight of 307.91 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(4-chlorophenyl)but-2-enyl]-N-ethylheptan-1-amine is sourced from PubChem (CID 72793518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).