(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride

C16H24ClN3O2 — CID 13080149

IUPAC(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
SMILESCc1ccccc1OC(=O)C1CCC(CN=C(N)N)CC1.Cl
InChIInChI=1S/C16H23N3O2.ClH/c1-11-4-2-3-5-14(11)21-15(20)13-8-6-12(7-9-13)10-19-16(17)18;/h2-5,12-13H,6-10H2,1H3,(H4,17,18,19);1H
InChIKeyNSXMNZKEMCAVMY-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.40
Rot. Bonds4

About (2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride

(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 13080149) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is (2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
PubChem CID13080149
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
SMILESCc1ccccc1OC(=O)C1CCC(CN=C(N)N)CC1.Cl
InChIInChI=1S/C16H23N3O2.ClH/c1-11-4-2-3-5-14(11)21-15(20)13-8-6-12(7-9-13)10-19-16(17)18;/h2-5,12-13H,6-10H2,1H3,(H4,17,18,19);1H
InChIKeyNSXMNZKEMCAVMY-UHFFFAOYSA-N
XLogP2.40
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.40
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-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of (2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride (CID 13080149) is (2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for (2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for (2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride is Cc1ccccc1OC(=O)C1CCC(CN=C(N)N)CC1.Cl.
What is the InChIKey of (2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is NSXMNZKEMCAVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.ClH/c1-11-4-2-3-5-14(11)21-15(20)13-8-6-12(7-9-13)10-19-16(17)18;/h2-5,12-13H,6-10H2,1H3,(H4,17,18,19);1H.
What are the key properties of (2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 13080149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).