4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol

C19H25N3O2 — CID 143808501

IUPAC4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol
SMILESCc1ccc(CN(N)/C=C(\N)c2cc(C(C)C)c(O)cc2O)cc1
InChIInChI=1S/C19H25N3O2/c1-12(2)15-8-16(19(24)9-18(15)23)17(20)11-22(21)10-14-6-4-13(3)5-7-14/h4-9,11-12,23-24H,10,20-21H2,1-3H3/b17-11-
InChIKeyLWEYWGOVAKRCDF-BOPFTXTBSA-N
MW327.43 g/mol
LogP3.16
Rot. Bonds5

About 4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol

4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 143808501) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID143808501
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol
SMILESCc1ccc(CN(N)/C=C(\N)c2cc(C(C)C)c(O)cc2O)cc1
InChIInChI=1S/C19H25N3O2/c1-12(2)15-8-16(19(24)9-18(15)23)17(20)11-22(21)10-14-6-4-13(3)5-7-14/h4-9,11-12,23-24H,10,20-21H2,1-3H3/b17-11-
InChIKeyLWEYWGOVAKRCDF-BOPFTXTBSA-N
XLogP3.16
TPSA95.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.16
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol (CID 143808501) is 4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol is Cc1ccc(CN(N)/C=C(\N)c2cc(C(C)C)c(O)cc2O)cc1.
What is the InChIKey of 4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is LWEYWGOVAKRCDF-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-12(2)15-8-16(19(24)9-18(15)23)17(20)11-22(21)10-14-6-4-13(3)5-7-14/h4-9,11-12,23-24H,10,20-21H2,1-3H3/b17-11-.
What are the key properties of 4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol?
4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 327.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-amino-2-[amino-[(4-methylphenyl)methyl]amino]ethenyl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 143808501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).