2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol

C18H20N2O2 — CID 140545787

IUPAC2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol
SMILESCC(=Cc1ccccc1O)C(=Cc1ccccc1O)C(N)N
InChIInChI=1S/C18H20N2O2/c1-12(10-13-6-2-4-8-16(13)21)15(18(19)20)11-14-7-3-5-9-17(14)22/h2-11,18,21-22H,19-20H2,1H3
InChIKeyROEWXEZMRCUCBZ-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.83
Rot. Bonds4

About 2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol

2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol (PubChem CID 140545787) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol
PubChem CID140545787
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol
SMILESCC(=Cc1ccccc1O)C(=Cc1ccccc1O)C(N)N
InChIInChI=1S/C18H20N2O2/c1-12(10-13-6-2-4-8-16(13)21)15(18(19)20)11-14-7-3-5-9-17(14)22/h2-11,18,21-22H,19-20H2,1H3
InChIKeyROEWXEZMRCUCBZ-UHFFFAOYSA-N
XLogP2.83
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dibromoethenyl)phenol;ethane
CID 143581922
2-hydroxybenzaldehyde;methanamine
CID 174602056
2-[(Z)-2-phenylbut-1-enyl]phenol
CID 11031503
2-[(Z)-2-chloro-3-hydroxypent-1-enyl]phenol
CID 14869652
2-[(E)-4-aminohex-1-enyl]phenol
CID 55254229
2-[(E)-2-(2-hydroxyphenyl)but-1-enyl]phenol
CID 67778845
2-[(2-hydroxyphenyl)methylidene]propanedinitrile
CID 23409
(Z)-2-carbamoyl-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 170873745
1-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylbenzene
CID 162730424
(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585
propyl 2-ethoxy-3-(2-hydroxyphenyl)prop-2-enoate
CID 175118534
(2-hydroxyphenyl)methylideneruthenium(1+)
CID 145329555

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol?
The IUPAC name of 2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol (CID 140545787) is 2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol.
What is the SMILES notation for 2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol?
The canonical SMILES for 2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol is CC(=Cc1ccccc1O)C(=Cc1ccccc1O)C(N)N.
What is the InChIKey of 2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol?
The InChIKey is ROEWXEZMRCUCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-12(10-13-6-2-4-8-16(13)21)15(18(19)20)11-14-7-3-5-9-17(14)22/h2-11,18,21-22H,19-20H2,1H3.
What are the key properties of 2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol?
2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol has a molecular weight of 296.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diaminomethyl)-4-(2-hydroxyphenyl)-2-methylbuta-1,3-dienyl]phenol is sourced from PubChem (CID 140545787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).