(4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine

C16H27ClN2 — CID 89344907

IUPAC(4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine
SMILESC=C1CCCC[C@@H]1NC(CC/C=C\C=C/C)NCCl
InChIInChI=1S/C16H27ClN2/c1-3-4-5-6-7-12-16(18-13-17)19-15-11-9-8-10-14(15)2/h3-6,15-16,18-19H,2,7-13H2,1H3/b4-3-,6-5-/t15-,16?/m0/s1
InChIKeyJZDQFMRWEZRQCL-FNWWADCRSA-N
MW282.86 g/mol
LogP4.10
Rot. Bonds8

About (4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine

(4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine (PubChem CID 89344907) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is (4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine.

Molecular Properties

Compound Name(4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine
PubChem CID89344907
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC Name(4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine
SMILESC=C1CCCC[C@@H]1NC(CC/C=C\C=C/C)NCCl
InChIInChI=1S/C16H27ClN2/c1-3-4-5-6-7-12-16(18-13-17)19-15-11-9-8-10-14(15)2/h3-6,15-16,18-19H,2,7-13H2,1H3/b4-3-,6-5-/t15-,16?/m0/s1
InChIKeyJZDQFMRWEZRQCL-FNWWADCRSA-N
XLogP4.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-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 (4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine?
The IUPAC name of (4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine (CID 89344907) is (4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine.
What is the SMILES notation for (4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine?
The canonical SMILES for (4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine is C=C1CCCC[C@@H]1NC(CC/C=C\C=C/C)NCCl.
What is the InChIKey of (4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine?
The InChIKey is JZDQFMRWEZRQCL-FNWWADCRSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-3-4-5-6-7-12-16(18-13-17)19-15-11-9-8-10-14(15)2/h3-6,15-16,18-19H,2,7-13H2,1H3/b4-3-,6-5-/t15-,16?/m0/s1.
What are the key properties of (4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine?
(4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine has a molecular weight of 282.86 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-1-N-(chloromethyl)-1-N'-[(1S)-2-methylidenecyclohexyl]octa-4,6-diene-1,1-diamine is sourced from PubChem (CID 89344907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).