2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid

C11H15N3O3 — CID 138636339

IUPAC2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1ccc(N(N)/C=C\N)cc1
InChIInChI=1S/C11H15N3O3/c1-17-10(11(15)16)8-2-4-9(5-3-8)14(13)7-6-12/h2-7,10H,12-13H2,1H3,(H,15,16)/b7-6-
InChIKeyKHHVOHKPALXRHU-SREVYHEPSA-N
MW237.26 g/mol
LogP0.57
Rot. Bonds5

About 2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid

2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid (PubChem CID 138636339) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid
PubChem CID138636339
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1ccc(N(N)/C=C\N)cc1
InChIInChI=1S/C11H15N3O3/c1-17-10(11(15)16)8-2-4-9(5-3-8)14(13)7-6-12/h2-7,10H,12-13H2,1H3,(H,15,16)/b7-6-
InChIKeyKHHVOHKPALXRHU-SREVYHEPSA-N
XLogP0.57
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methoxy-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 97052451
2-[4-(difluoromethyl)phenyl]-2-methoxyacetic acid
CID 116769538
(2R)-2-methoxy-2-(4-phenylphenyl)acetic acid
CID 124603467
2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883
2-[4-(4-chlorophenyl)phenyl]-2-methoxyacetic acid
CID 70572133
(2S)-2-methoxy-2-(4-phenoxyphenyl)acetic acid
CID 129384207
2-(4-ethoxyphenyl)-2-methoxyacetic acid
CID 83224411
2-(3,4-dimethylphenyl)-2-methoxyacetic acid
CID 83224323
(2R)-2-(3-aminophenyl)-2-methoxyacetic acid
CID 67007354
2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methoxyacetic acid
CID 167742574
2-methoxy-2-phenylacetate
CID 4569340
2-(3-chloro-4-methylphenyl)-2-methoxyacetic acid
CID 106819374

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid?
The IUPAC name of 2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid (CID 138636339) is 2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid?
The canonical SMILES for 2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid is COC(C(=O)O)c1ccc(N(N)/C=C\N)cc1.
What is the InChIKey of 2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid?
The InChIKey is KHHVOHKPALXRHU-SREVYHEPSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-17-10(11(15)16)8-2-4-9(5-3-8)14(13)7-6-12/h2-7,10H,12-13H2,1H3,(H,15,16)/b7-6-.
What are the key properties of 2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid?
2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid has a molecular weight of 237.26 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino-[(Z)-2-aminoethenyl]amino]phenyl]-2-methoxyacetic acid is sourced from PubChem (CID 138636339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).