(1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine

C6H10ClN3 — CID 89240750

IUPAC(1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine
SMILESC=N/C(Cl)=C\C=C(/N)NC
InChIInChI=1S/C6H10ClN3/c1-9-5(7)3-4-6(8)10-2/h3-4,10H,1,8H2,2H3/b5-3-,6-4+
InChIKeyFJTJPMQNLVJKRI-CIIODKQPSA-N
MW159.62 g/mol
LogP0.79
Rot. Bonds3

About (1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine

(1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine (PubChem CID 89240750) has the molecular formula C6H10ClN3 and a molecular weight of 159.62 g/mol. Its IUPAC name is (1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine.

Molecular Properties

Compound Name(1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine
PubChem CID89240750
Molecular FormulaC6H10ClN3
Molecular Weight159.62 g/mol
Exact Mass159.06
IUPAC Name(1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine
SMILESC=N/C(Cl)=C\C=C(/N)NC
InChIInChI=1S/C6H10ClN3/c1-9-5(7)3-4-6(8)10-2/h3-4,10H,1,8H2,2H3/b5-3-,6-4+
InChIKeyFJTJPMQNLVJKRI-CIIODKQPSA-N
XLogP0.79
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 50.79
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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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine?
The IUPAC name of (1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine (CID 89240750) is (1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine.
What is the SMILES notation for (1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine?
The canonical SMILES for (1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine is C=N/C(Cl)=C\C=C(/N)NC.
What is the InChIKey of (1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine?
The InChIKey is FJTJPMQNLVJKRI-CIIODKQPSA-N. The full InChI is InChI=1S/C6H10ClN3/c1-9-5(7)3-4-6(8)10-2/h3-4,10H,1,8H2,2H3/b5-3-,6-4+.
What are the key properties of (1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine?
(1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine has a molecular weight of 159.62 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-chloro-1-N'-methyl-4-(methylideneamino)buta-1,3-diene-1,1-diamine is sourced from PubChem (CID 89240750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).