4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine

C15H30ClN — CID 6447363

IUPAC4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine
SMILESCCCCCCCCC(C/C=C/Cl)CCCN
InChIInChI=1S/C15H30ClN/c1-2-3-4-5-6-7-10-15(11-8-13-16)12-9-14-17/h8,13,15H,2-7,9-12,14,17H2,1H3/b13-8+
InChIKeyXNQLXAYEGVHJGL-MDWZMJQESA-N
MW259.86 g/mol
LogP5.23
Rot. Bonds12

About 4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine

4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine (PubChem CID 6447363) has the molecular formula C15H30ClN and a molecular weight of 259.86 g/mol. Its IUPAC name is 4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine.

Molecular Properties

Compound Name4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine
PubChem CID6447363
Molecular FormulaC15H30ClN
Molecular Weight259.86 g/mol
Exact Mass259.21
IUPAC Name4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine
SMILESCCCCCCCCC(C/C=C/Cl)CCCN
InChIInChI=1S/C15H30ClN/c1-2-3-4-5-6-7-10-15(11-8-13-16)12-9-14-17/h8,13,15H,2-7,9-12,14,17H2,1H3/b13-8+
InChIKeyXNQLXAYEGVHJGL-MDWZMJQESA-N
XLogP5.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.86
LogP ≤ 55.23
H-Bond Donors ≤ 51
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 4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine?
The IUPAC name of 4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine (CID 6447363) is 4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine.
What is the SMILES notation for 4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine?
The canonical SMILES for 4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine is CCCCCCCCC(C/C=C/Cl)CCCN.
What is the InChIKey of 4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine?
The InChIKey is XNQLXAYEGVHJGL-MDWZMJQESA-N. The full InChI is InChI=1S/C15H30ClN/c1-2-3-4-5-6-7-10-15(11-8-13-16)12-9-14-17/h8,13,15H,2-7,9-12,14,17H2,1H3/b13-8+.
What are the key properties of 4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine?
4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine has a molecular weight of 259.86 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-chloroprop-2-enyl]dodecan-1-amine is sourced from PubChem (CID 6447363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).