phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride

C15H16ClN3O2 — CID 45261060

IUPACphenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride
SMILESCl.NC(N)=NCc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C15H15N3O2.ClH/c16-15(17)18-10-11-6-8-12(9-7-11)14(19)20-13-4-2-1-3-5-13;/h1-9H,10H2,(H4,16,17,18);1H
InChIKeyUWKSVEVLVQRNOJ-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.10
Rot. Bonds4

About phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride

phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride (PubChem CID 45261060) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namephenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride
PubChem CID45261060
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Namephenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride
SMILESCl.NC(N)=NCc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C15H15N3O2.ClH/c16-15(17)18-10-11-6-8-12(9-7-11)14(19)20-13-4-2-1-3-5-13;/h1-9H,10H2,(H4,16,17,18);1H
InChIKeyUWKSVEVLVQRNOJ-UHFFFAOYSA-N
XLogP2.10
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.10
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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Related Compounds

methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
CID 66622428
phenyl 4-(chloromethyl)benzoate
CID 592795
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
phenyl 4-octadecylbenzoate
CID 23321542
methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate
CID 14211291
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
(4-carbamoylphenyl) 4-(aminomethyl)benzoate
CID 166334939
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
phenyl 4-tert-butylbenzoate
CID 733785

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride?
The IUPAC name of phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride (CID 45261060) is phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride.
What is the SMILES notation for phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride?
The canonical SMILES for phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride is Cl.NC(N)=NCc1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride?
The InChIKey is UWKSVEVLVQRNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2.ClH/c16-15(17)18-10-11-6-8-12(9-7-11)14(19)20-13-4-2-1-3-5-13;/h1-9H,10H2,(H4,16,17,18);1H.
What are the key properties of phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride?
phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride has a molecular weight of 305.77 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride is sourced from PubChem (CID 45261060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).