(Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine

C13H23ClN2 — CID 167245072

IUPAC(Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine
SMILESC/C=C\C=C(/CC)N/C(NCCC)=C(/C)Cl
InChIInChI=1S/C13H23ClN2/c1-5-8-9-12(7-3)16-13(11(4)14)15-10-6-2/h5,8-9,15-16H,6-7,10H2,1-4H3/b8-5-,12-9+,13-11-
InChIKeyKTNXOYIPNFQVLG-JKRYPASHSA-N
MW242.79 g/mol
LogP3.87
Rot. Bonds7

About (Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine

(Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine (PubChem CID 167245072) has the molecular formula C13H23ClN2 and a molecular weight of 242.79 g/mol. Its IUPAC name is (Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine.

Molecular Properties

Compound Name(Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine
PubChem CID167245072
Molecular FormulaC13H23ClN2
Molecular Weight242.79 g/mol
Exact Mass242.15
IUPAC Name(Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine
SMILESC/C=C\C=C(/CC)N/C(NCCC)=C(/C)Cl
InChIInChI=1S/C13H23ClN2/c1-5-8-9-12(7-3)16-13(11(4)14)15-10-6-2/h5,8-9,15-16H,6-7,10H2,1-4H3/b8-5-,12-9+,13-11-
InChIKeyKTNXOYIPNFQVLG-JKRYPASHSA-N
XLogP3.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.79
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine?
The IUPAC name of (Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine (CID 167245072) is (Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine.
What is the SMILES notation for (Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine?
The canonical SMILES for (Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine is C/C=C\C=C(/CC)N/C(NCCC)=C(/C)Cl.
What is the InChIKey of (Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine?
The InChIKey is KTNXOYIPNFQVLG-JKRYPASHSA-N. The full InChI is InChI=1S/C13H23ClN2/c1-5-8-9-12(7-3)16-13(11(4)14)15-10-6-2/h5,8-9,15-16H,6-7,10H2,1-4H3/b8-5-,12-9+,13-11-.
What are the key properties of (Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine?
(Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine has a molecular weight of 242.79 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-1-N'-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-N-propylprop-1-ene-1,1-diamine is sourced from PubChem (CID 167245072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).