(3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride

C17H22ClNO2 — CID 171249308

IUPAC(3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1ccc(Oc2ccccc2)cc1.Cl
InChIInChI=1S/C17H21NO2.ClH/c1-17(2,12-19)16(18)13-8-10-15(11-9-13)20-14-6-4-3-5-7-14;/h3-11,16,19H,12,18H2,1-2H3;1H/t16-;/m0./s1
InChIKeyMDHTXTJZUOJBQI-NTISSMGPSA-N
MW307.82 g/mol
LogP3.92
Rot. Bonds5

About (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride

(3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride (PubChem CID 171249308) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride
PubChem CID171249308
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name(3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1ccc(Oc2ccccc2)cc1.Cl
InChIInChI=1S/C17H21NO2.ClH/c1-17(2,12-19)16(18)13-8-10-15(11-9-13)20-14-6-4-3-5-7-14;/h3-11,16,19H,12,18H2,1-2H3;1H/t16-;/m0./s1
InChIKeyMDHTXTJZUOJBQI-NTISSMGPSA-N
XLogP3.92
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171249266
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride
CID 171238857
methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249298
(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol
CID 171249265
[(1R,2S)-1,2-diamino-1-(4-phenoxyphenyl)propan-2-yl]phosphonic acid
CID 102389288
(3R)-3-amino-3-(3-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171239631
tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate
CID 125457244
(3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171248214
(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 171249837
(1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine
CID 171311776
(1S)-2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243441
(1R,2S)-1-amino-3-methyl-1-(4-phenoxyphenyl)butan-2-ol;hydrochloride
CID 171263705

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride (CID 171249308) is (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride is CC(C)(CO)[C@@H](N)c1ccc(Oc2ccccc2)cc1.Cl.
What is the InChIKey of (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride?
The InChIKey is MDHTXTJZUOJBQI-NTISSMGPSA-N. The full InChI is InChI=1S/C17H21NO2.ClH/c1-17(2,12-19)16(18)13-8-10-15(11-9-13)20-14-6-4-3-5-7-14;/h3-11,16,19H,12,18H2,1-2H3;1H/t16-;/m0./s1.
What are the key properties of (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride has a molecular weight of 307.82 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171249308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).