4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol

C18H23NO3 — CID 123979679

IUPAC4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol
SMILESCc1cc(Oc2c(C)cc(CC(N)CO)cc2C)ccc1O
InChIInChI=1S/C18H23NO3/c1-11-8-16(4-5-17(11)21)22-18-12(2)6-14(7-13(18)3)9-15(19)10-20/h4-8,15,20-21H,9-10,19H2,1-3H3
InChIKeyJWMPRTLRYKGTDZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.97
Rot. Bonds5

About 4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol

4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol (PubChem CID 123979679) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol.

Molecular Properties

Compound Name4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol
PubChem CID123979679
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol
SMILESCc1cc(Oc2c(C)cc(CC(N)CO)cc2C)ccc1O
InChIInChI=1S/C18H23NO3/c1-11-8-16(4-5-17(11)21)22-18-12(2)6-14(7-13(18)3)9-15(19)10-20/h4-8,15,20-21H,9-10,19H2,1-3H3
InChIKeyJWMPRTLRYKGTDZ-UHFFFAOYSA-N
XLogP2.97
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143752224
4-(2,6-dimethyl-4-propylphenoxy)-2-methylphenol
CID 144504856
2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid
CID 143425304
(2S)-2-amino-3-(3,4-dimethoxy-5-methylphenyl)propan-1-ol
CID 141408194
4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride
CID 91885407
4-(2-amino-4-methylpentyl)-2-methylphenol
CID 178163187
2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide
CID 167263037
4-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenoxy]-2,6-dimethylphenoxy]phenoxy]-2-(2-methylpropyl)phenol
CID 70442236
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 11788635
2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143507424
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143644599
2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol?
The IUPAC name of 4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol (CID 123979679) is 4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol.
What is the SMILES notation for 4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol?
The canonical SMILES for 4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol is Cc1cc(Oc2c(C)cc(CC(N)CO)cc2C)ccc1O.
What is the InChIKey of 4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol?
The InChIKey is JWMPRTLRYKGTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-11-8-16(4-5-17(11)21)22-18-12(2)6-14(7-13(18)3)9-15(19)10-20/h4-8,15,20-21H,9-10,19H2,1-3H3.
What are the key properties of 4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol?
4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol has a molecular weight of 301.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol is sourced from PubChem (CID 123979679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).