benzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol

C23H33NO2 — CID 143782263

IUPACbenzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol
SMILESC/C=C\C=C/CC.Cc1cccc(CNCCO)c1O.c1ccccc1
InChIInChI=1S/C10H15NO2.C7H12.C6H6/c1-8-3-2-4-9(10(8)13)7-11-5-6-12;1-3-5-7-6-4-2;1-2-4-6-5-3-1/h2-4,11-13H,5-7H2,1H3;3,5-7H,4H2,1-2H3;1-6H/b;5-3-,7-6-;
InChIKeyXNUJDTCJWPTEID-RDYKFZKCSA-N
MW355.52 g/mol
LogP5.00
Rot. Bonds6

About benzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol

benzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol (PubChem CID 143782263) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is benzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol.

Molecular Properties

Compound Namebenzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol
PubChem CID143782263
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Namebenzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol
SMILESC/C=C\C=C/CC.Cc1cccc(CNCCO)c1O.c1ccccc1
InChIInChI=1S/C10H15NO2.C7H12.C6H6/c1-8-3-2-4-9(10(8)13)7-11-5-6-12;1-3-5-7-6-4-2;1-2-4-6-5-3-1/h2-4,11-13H,5-7H2,1H3;3,5-7H,4H2,1-2H3;1-6H/b;5-3-,7-6-;
InChIKeyXNUJDTCJWPTEID-RDYKFZKCSA-N
XLogP5.00
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(butylaminomethyl)-6-methylphenol
CID 82669937
3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid
CID 112606379
2-methyl-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 112553913
2-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-6-methylphenol
CID 112555005
2-tert-butyl-6-[(2-hydroxyethylamino)methyl]phenol
CID 21199225
2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol
CID 115907019
2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol
CID 115907587
2-[(2-cyclopentylethylamino)methyl]-6-methylphenol
CID 112554008
2-[(2-cyclobutylethylamino)methyl]-6-methylphenol
CID 115908380
2-[(2-but-3-enoxyethylamino)methyl]-6-methylphenol
CID 103923895
2-methyl-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol
CID 112554057
3-[[2-(2-methylphenyl)ethylamino]methyl]benzene-1,2-diol
CID 79762957

Frequently Asked Questions

What is the IUPAC name of benzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol?
The IUPAC name of benzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol (CID 143782263) is benzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol.
What is the SMILES notation for benzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol?
The canonical SMILES for benzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol is C/C=C\C=C/CC.Cc1cccc(CNCCO)c1O.c1ccccc1.
What is the InChIKey of benzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol?
The InChIKey is XNUJDTCJWPTEID-RDYKFZKCSA-N. The full InChI is InChI=1S/C10H15NO2.C7H12.C6H6/c1-8-3-2-4-9(10(8)13)7-11-5-6-12;1-3-5-7-6-4-2;1-2-4-6-5-3-1/h2-4,11-13H,5-7H2,1H3;3,5-7H,4H2,1-2H3;1-6H/b;5-3-,7-6-;.
What are the key properties of benzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol?
benzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol has a molecular weight of 355.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(2Z,4Z)-hepta-2,4-diene;2-[(2-hydroxyethylamino)methyl]-6-methylphenol is sourced from PubChem (CID 143782263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).