2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid

C15H15N3O3 — CID 125329148

IUPAC2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid
SMILESNC(N)=Nc1ccc(Oc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C15H15N3O3/c16-15(17)18-11-3-7-13(8-4-11)21-12-5-1-10(2-6-12)9-14(19)20/h1-8H,9H2,(H,19,20)(H4,16,17,18)
InChIKeyKELBBGZWCFVDRR-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.01
Rot. Bonds5

About 2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid

2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid (PubChem CID 125329148) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid
PubChem CID125329148
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid
SMILESNC(N)=Nc1ccc(Oc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C15H15N3O3/c16-15(17)18-11-3-7-13(8-4-11)21-12-5-1-10(2-6-12)9-14(19)20/h1-8H,9H2,(H,19,20)(H4,16,17,18)
InChIKeyKELBBGZWCFVDRR-UHFFFAOYSA-N
XLogP2.01
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.01
H-Bond Donors ≤ 53
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

2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
CID 169440803
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
2-(4-pyridin-4-yloxyphenyl)acetic acid
CID 61395502
ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate
CID 119087282
2-(4-carbamoyloxyphenyl)acetic acid
CID 54293995
2-(4-pyridin-4-yloxyphenyl)acetic acid;hydrochloride
CID 71756945
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
CID 70507795
2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid
CID 90432775
ethane;2-(4-phenoxyphenyl)acetamide
CID 142070944
2-[4-(5-methylpyridazin-3-yl)oxyphenyl]acetic acid
CID 106550443

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid (CID 125329148) is 2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid is NC(N)=Nc1ccc(Oc2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid?
The InChIKey is KELBBGZWCFVDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c16-15(17)18-11-3-7-13(8-4-11)21-12-5-1-10(2-6-12)9-14(19)20/h1-8H,9H2,(H,19,20)(H4,16,17,18).
What are the key properties of 2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid?
2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid has a molecular weight of 285.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 125329148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).