2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol

C15H18N4O2 — CID 156777823

IUPAC2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol
SMILES[H]/N=C1\C=C/C(=N/c2cc(OCCO)c(N)cc2N)C=C1C
InChIInChI=1S/C15H18N4O2/c1-9-6-10(2-3-11(9)16)19-14-8-15(21-5-4-20)13(18)7-12(14)17/h2-3,6-8,16,20H,4-5,17-18H2,1H3/b16-11+,19-10-
InChIKeyQWHIOKHBSYZPCC-ZGQJLEDBSA-N
MW286.34 g/mol
LogP1.83
Rot. Bonds4

About 2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol

2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol (PubChem CID 156777823) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol
PubChem CID156777823
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol
SMILES[H]/N=C1\C=C/C(=N/c2cc(OCCO)c(N)cc2N)C=C1C
InChIInChI=1S/C15H18N4O2/c1-9-6-10(2-3-11(9)16)19-14-8-15(21-5-4-20)13(18)7-12(14)17/h2-3,6-8,16,20H,4-5,17-18H2,1H3/b16-11+,19-10-
InChIKeyQWHIOKHBSYZPCC-ZGQJLEDBSA-N
XLogP1.83
TPSA117.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol?
The IUPAC name of 2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol (CID 156777823) is 2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol.
What is the SMILES notation for 2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol?
The canonical SMILES for 2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol is [H]/N=C1\C=C/C(=N/c2cc(OCCO)c(N)cc2N)C=C1C.
What is the InChIKey of 2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol?
The InChIKey is QWHIOKHBSYZPCC-ZGQJLEDBSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-9-6-10(2-3-11(9)16)19-14-8-15(21-5-4-20)13(18)7-12(14)17/h2-3,6-8,16,20H,4-5,17-18H2,1H3/b16-11+,19-10-.
What are the key properties of 2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol?
2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol has a molecular weight of 286.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-diamino-5-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)amino]phenoxy]ethanol is sourced from PubChem (CID 156777823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).