(3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride

C18H24ClNO2 — CID 171234069

IUPAC(3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride
SMILESCc1cc([C@@H](N)CCO)cc(C)c1OCc1ccccc1.Cl
InChIInChI=1S/C18H23NO2.ClH/c1-13-10-16(17(19)8-9-20)11-14(2)18(13)21-12-15-6-4-3-5-7-15;/h3-7,10-11,17,20H,8-9,12,19H2,1-2H3;1H/t17-;/m0./s1
InChIKeyMNRJNQIIQXPURP-LMOVPXPDSA-N
MW321.85 g/mol
LogP3.69
Rot. Bonds6

About (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride

(3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride (PubChem CID 171234069) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride
PubChem CID171234069
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name(3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride
SMILESCc1cc([C@@H](N)CCO)cc(C)c1OCc1ccccc1.Cl
InChIInChI=1S/C18H23NO2.ClH/c1-13-10-16(17(19)8-9-20)11-14(2)18(13)21-12-15-6-4-3-5-7-15;/h3-7,10-11,17,20H,8-9,12,19H2,1-2H3;1H/t17-;/m0./s1
InChIKeyMNRJNQIIQXPURP-LMOVPXPDSA-N
XLogP3.69
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-amino-4-(3,5-dimethyl-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171234071
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171234012
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine
CID 171214379
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214381
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethanamine
CID 171244432
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
(1S,2R)-2-amino-1-cyclopropyl-2-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171265367
(3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171213030
methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251160
(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171234044
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312680
ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171251177

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride (CID 171234069) is (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride is Cc1cc([C@@H](N)CCO)cc(C)c1OCc1ccccc1.Cl.
What is the InChIKey of (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride?
The InChIKey is MNRJNQIIQXPURP-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H23NO2.ClH/c1-13-10-16(17(19)8-9-20)11-14(2)18(13)21-12-15-6-4-3-5-7-15;/h3-7,10-11,17,20H,8-9,12,19H2,1-2H3;1H/t17-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride has a molecular weight of 321.85 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171234069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).