(2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine

C12H20ClN3 — CID 134251209

IUPAC(2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine
SMILESC=N/C(Cl)=C\C(NC1CCCCC1)=C(/C)N
InChIInChI=1S/C12H20ClN3/c1-9(14)11(8-12(13)15-2)16-10-6-4-3-5-7-10/h8,10,16H,2-7,14H2,1H3/b11-9-,12-8-
InChIKeyBACCLJDXNOPBJE-WBWBCYDVSA-N
MW241.77 g/mol
LogP2.88
Rot. Bonds4

About (2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine

(2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine (PubChem CID 134251209) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is (2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine.

Molecular Properties

Compound Name(2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine
PubChem CID134251209
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name(2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine
SMILESC=N/C(Cl)=C\C(NC1CCCCC1)=C(/C)N
InChIInChI=1S/C12H20ClN3/c1-9(14)11(8-12(13)15-2)16-10-6-4-3-5-7-10/h8,10,16H,2-7,14H2,1H3/b11-9-,12-8-
InChIKeyBACCLJDXNOPBJE-WBWBCYDVSA-N
XLogP2.88
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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N-cyclohexylcarbamoyl chloride
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1-cyclohexyl-2-ethylguanidine
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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine?
The IUPAC name of (2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine (CID 134251209) is (2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine.
What is the SMILES notation for (2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine?
The canonical SMILES for (2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine is C=N/C(Cl)=C\C(NC1CCCCC1)=C(/C)N.
What is the InChIKey of (2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine?
The InChIKey is BACCLJDXNOPBJE-WBWBCYDVSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-9(14)11(8-12(13)15-2)16-10-6-4-3-5-7-10/h8,10,16H,2-7,14H2,1H3/b11-9-,12-8-.
What are the key properties of (2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine?
(2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine has a molecular weight of 241.77 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-chloro-3-N-cyclohexyl-5-(methylideneamino)penta-2,4-diene-2,3-diamine is sourced from PubChem (CID 134251209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).