4-[2-(diaminomethylideneamino)ethyl]benzoic acid

C10H13N3O2 — CID 506067

IUPAC4-[2-(diaminomethylideneamino)ethyl]benzoic acid
SMILESNC(N)=NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13N3O2/c11-10(12)13-6-5-7-1-3-8(4-2-7)9(14)15/h1-4H,5-6H2,(H,14,15)(H4,11,12,13)
InChIKeyNYEQPPGHJFJEQG-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.20
Rot. Bonds4

About 4-[2-(diaminomethylideneamino)ethyl]benzoic acid

4-[2-(diaminomethylideneamino)ethyl]benzoic acid (PubChem CID 506067) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-[2-(diaminomethylideneamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(diaminomethylideneamino)ethyl]benzoic acid
PubChem CID506067
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name4-[2-(diaminomethylideneamino)ethyl]benzoic acid
SMILESNC(N)=NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13N3O2/c11-10(12)13-6-5-7-1-3-8(4-2-7)9(14)15/h1-4H,5-6H2,(H,14,15)(H4,11,12,13)
InChIKeyNYEQPPGHJFJEQG-UHFFFAOYSA-N
XLogP0.20
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

4-(Aminomethyl)Benzoic Acid
CID 65526
1,4-Benzenedicarboxylic acid, polymer with 1,6-hexanediamine and hexanedioic acid
CID 66636913
4-{[(Diaminomethylidene)amino]methyl}benzoic acid
CID 506065
Guanidine, benzoate (1:1)
CID 56843764
alpha-Amino-4-carboxybenzeneacetic acid
CID 5115
(S)-4Cpg
CID 5311459
4-(2-Aminoethyl)benzoic acid
CID 506066
4-{[(Diaminomethylidene)amino]methyl}benzoic acid hydrochloride
CID 13922087
4-(Azidomethyl)benzoic acid
CID 20505470
1,4-Benzenedicarboxylic acid, compd. with 1,6-hexanediamine (1:1)
CID 102377
(R)-4-Carboxyphenylglycine
CID 6604711
4-(2-Acetamidoethyl)benzoic acid
CID 343701

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diaminomethylideneamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(diaminomethylideneamino)ethyl]benzoic acid (CID 506067) is 4-[2-(diaminomethylideneamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(diaminomethylideneamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(diaminomethylideneamino)ethyl]benzoic acid is NC(N)=NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(diaminomethylideneamino)ethyl]benzoic acid?
The InChIKey is NYEQPPGHJFJEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c11-10(12)13-6-5-7-1-3-8(4-2-7)9(14)15/h1-4H,5-6H2,(H,14,15)(H4,11,12,13).
What are the key properties of 4-[2-(diaminomethylideneamino)ethyl]benzoic acid?
4-[2-(diaminomethylideneamino)ethyl]benzoic acid has a molecular weight of 207.23 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diaminomethylideneamino)ethyl]benzoic acid is sourced from PubChem (CID 506067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).