methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate

C10H17N3O4 — CID 66622428

IUPACmethyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
SMILESCOC(=O)c1ccc(CN=C(N)N)cc1.O.O
InChIInChI=1S/C10H13N3O2.2H2O/c1-15-9(14)8-4-2-7(3-5-8)6-13-10(11)12;;/h2-5H,6H2,1H3,(H4,11,12,13);2*1H2
InChIKeyNTRZTEIRFMYHSU-UHFFFAOYSA-N
MW243.26 g/mol
LogP-1.40
Rot. Bonds3

About methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate

methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate (PubChem CID 66622428) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate.

Molecular Properties

Compound Namemethyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
PubChem CID66622428
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Namemethyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
SMILESCOC(=O)c1ccc(CN=C(N)N)cc1.O.O
InChIInChI=1S/C10H13N3O2.2H2O/c1-15-9(14)8-4-2-7(3-5-8)6-13-10(11)12;;/h2-5H,6H2,1H3,(H4,11,12,13);2*1H2
InChIKeyNTRZTEIRFMYHSU-UHFFFAOYSA-N
XLogP-1.40
TPSA153.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-1.40
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'}

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Related Compounds

methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate
CID 14211291
methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024008
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
phenyl 4-[(diaminomethylideneamino)methyl]benzoate;hydrochloride
CID 45261060
methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate
CID 111024014
methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
CID 58659607
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
methyl 4-[[4-[[(4-methoxycarbonylphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]benzoate
CID 134959377
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
methyl 4-(3-aminoprop-2-enyl)benzoate
CID 66876620
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024056

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate?
The IUPAC name of methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate (CID 66622428) is methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate.
What is the SMILES notation for methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate?
The canonical SMILES for methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate is COC(=O)c1ccc(CN=C(N)N)cc1.O.O.
What is the InChIKey of methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate?
The InChIKey is NTRZTEIRFMYHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2.2H2O/c1-15-9(14)8-4-2-7(3-5-8)6-13-10(11)12;;/h2-5H,6H2,1H3,(H4,11,12,13);2*1H2.
What are the key properties of methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate?
methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate has a molecular weight of 243.26 g/mol, XLogP of -1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate is sourced from PubChem (CID 66622428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).