(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate

C15H20ClN3O2 — CID 13079937

IUPAC(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
SMILESNC(N)=NCC1CCC(C(=O)Oc2ccccc2Cl)CC1
InChIInChI=1S/C15H20ClN3O2/c16-12-3-1-2-4-13(12)21-14(20)11-7-5-10(6-8-11)9-19-15(17)18/h1-4,10-11H,5-9H2,(H4,17,18,19)
InChIKeyPJNXLKCKIMQNEC-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.33
Rot. Bonds4

About (2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate

(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate (PubChem CID 13079937) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is (2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
PubChem CID13079937
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
SMILESNC(N)=NCC1CCC(C(=O)Oc2ccccc2Cl)CC1
InChIInChI=1S/C15H20ClN3O2/c16-12-3-1-2-4-13(12)21-14(20)11-7-5-10(6-8-11)9-19-15(17)18/h1-4,10-11H,5-9H2,(H4,17,18,19)
InChIKeyPJNXLKCKIMQNEC-UHFFFAOYSA-N
XLogP2.33
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate (CID 13079937) is (2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate is NC(N)=NCC1CCC(C(=O)Oc2ccccc2Cl)CC1.
What is the InChIKey of (2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is PJNXLKCKIMQNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c16-12-3-1-2-4-13(12)21-14(20)11-7-5-10(6-8-11)9-19-15(17)18/h1-4,10-11H,5-9H2,(H4,17,18,19).
What are the key properties of (2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 309.80 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 13079937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).