4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol

C20H22N2O2 — CID 143611834

IUPAC4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol
SMILESC=C(O)/C=C\C(=C)NCc1ccc(CNc2ccc(O)cc2)cc1
InChIInChI=1S/C20H22N2O2/c1-15(3-4-16(2)23)21-13-17-5-7-18(8-6-17)14-22-19-9-11-20(24)12-10-19/h3-12,21-24H,1-2,13-14H2/b4-3-
InChIKeyQPDBHTJZHRGKQH-ARJAWSKDSA-N
MW322.41 g/mol
LogP4.24
Rot. Bonds8

About 4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol

4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol (PubChem CID 143611834) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol.

Molecular Properties

Compound Name4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol
PubChem CID143611834
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol
SMILESC=C(O)/C=C\C(=C)NCc1ccc(CNc2ccc(O)cc2)cc1
InChIInChI=1S/C20H22N2O2/c1-15(3-4-16(2)23)21-13-17-5-7-18(8-6-17)14-22-19-9-11-20(24)12-10-19/h3-12,21-24H,1-2,13-14H2/b4-3-
InChIKeyQPDBHTJZHRGKQH-ARJAWSKDSA-N
XLogP4.24
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OH_alk_A(8)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol with MolForge

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Related Compounds

4-(benzylamino)phenol;hydrochloride
CID 16738613
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
5-[(4-hydroxyphenyl)methylamino]-1-methylpyridin-2-one
CID 54866090
2-amino-4-[(4-hydroxyanilino)methyl]phenol
CID 105487893
4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid
CID 89222473
4-[(naphthalen-2-ylamino)methyl]phenol
CID 13418576
4-[[4-(1H-pyrazol-5-yl)anilino]methyl]phenol
CID 43733257
[4-[(4-hydroxyanilino)methyl]phenyl] sulfamate
CID 23508527
N-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-methoxyacetamide
CID 43717389
4-[(4-amino-3-methylanilino)methyl]phenol
CID 23437192
4-[(3,5-ditert-butylanilino)methyl]phenol
CID 175424672

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol?
The IUPAC name of 4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol (CID 143611834) is 4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol.
What is the SMILES notation for 4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol?
The canonical SMILES for 4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol is C=C(O)/C=C\C(=C)NCc1ccc(CNc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol?
The InChIKey is QPDBHTJZHRGKQH-ARJAWSKDSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-15(3-4-16(2)23)21-13-17-5-7-18(8-6-17)14-22-19-9-11-20(24)12-10-19/h3-12,21-24H,1-2,13-14H2/b4-3-.
What are the key properties of 4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol?
4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol has a molecular weight of 322.41 g/mol, XLogP of 4.24, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]amino]methyl]phenyl]methylamino]phenol is sourced from PubChem (CID 143611834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).