4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride

C26H32ClNO3 — CID 70186208

IUPAC4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride
SMILESCC(CC(c1ccc(O)cc1)c1ccc(O)cc1)C(N)C(O)CCc1ccccc1.Cl
InChIInChI=1S/C26H31NO3.ClH/c1-18(26(27)25(30)16-7-19-5-3-2-4-6-19)17-24(20-8-12-22(28)13-9-20)21-10-14-23(29)15-11-21;/h2-6,8-15,18,24-26,28-30H,7,16-17,27H2,1H3;1H
InChIKeyJEHKYXJDWQVGBM-UHFFFAOYSA-N
MW442.00 g/mol
LogP5.00
Rot. Bonds9

About 4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride

4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride (PubChem CID 70186208) has the molecular formula C26H32ClNO3 and a molecular weight of 442.00 g/mol. Its IUPAC name is 4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride
PubChem CID70186208
Molecular FormulaC26H32ClNO3
Molecular Weight442.00 g/mol
Exact Mass441.21
IUPAC Name4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride
SMILESCC(CC(c1ccc(O)cc1)c1ccc(O)cc1)C(N)C(O)CCc1ccccc1.Cl
InChIInChI=1S/C26H31NO3.ClH/c1-18(26(27)25(30)16-7-19-5-3-2-4-6-19)17-24(20-8-12-22(28)13-9-20)21-10-14-23(29)15-11-21;/h2-6,8-15,18,24-26,28-30H,7,16-17,27H2,1H3;1H
InChIKeyJEHKYXJDWQVGBM-UHFFFAOYSA-N
XLogP5.00
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-hydroxyphenyl)-3-phenylpropyl]phenol
CID 13030783
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
4-[(1R,2R)-2-amino-1-hydroxy-3-methyl-4-phenylbutyl]phenol
CID 67671979
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 11565452
(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739
(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
(E,3R,4S)-4,7-dimethyl-1-phenyloct-5-en-3-ol
CID 71658091
(1S,2R,3S)-2-methyl-1,5-diphenylpentane-1,3-diol
CID 101011502
2-methyl-4-phenylbutane-1,1-diol
CID 20647936
(2S)-4-phenylbutan-2-amine
CID 6994564
4-(3-hydroxy-3-phenylpropyl)phenol
CID 54456955

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride?
The IUPAC name of 4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride (CID 70186208) is 4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride.
What is the SMILES notation for 4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride?
The canonical SMILES for 4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride is CC(CC(c1ccc(O)cc1)c1ccc(O)cc1)C(N)C(O)CCc1ccccc1.Cl.
What is the InChIKey of 4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride?
The InChIKey is JEHKYXJDWQVGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3.ClH/c1-18(26(27)25(30)16-7-19-5-3-2-4-6-19)17-24(20-8-12-22(28)13-9-20)21-10-14-23(29)15-11-21;/h2-6,8-15,18,24-26,28-30H,7,16-17,27H2,1H3;1H.
What are the key properties of 4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride?
4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride has a molecular weight of 442.00 g/mol, XLogP of 5.00, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-hydroxy-1-(4-hydroxyphenyl)-3-methyl-7-phenylheptyl]phenol;hydrochloride is sourced from PubChem (CID 70186208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).