(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride

C17H22ClNO — CID 171267421

IUPAC(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCc1cc(C)cc([C@H](N)[C@H](O)Cc2ccccc2)c1.Cl
InChIInChI=1S/C17H21NO.ClH/c1-12-8-13(2)10-15(9-12)17(18)16(19)11-14-6-4-3-5-7-14;/h3-10,16-17,19H,11,18H2,1-2H3;1H/t16-,17+;/m1./s1
InChIKeyVBNDYTMZYGXBNH-PPPUBMIESA-N
MW291.82 g/mol
LogP3.33
Rot. Bonds4

About (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171267421) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride
PubChem CID171267421
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCc1cc(C)cc([C@H](N)[C@H](O)Cc2ccccc2)c1.Cl
InChIInChI=1S/C17H21NO.ClH/c1-12-8-13(2)10-15(9-12)17(18)16(19)11-14-6-4-3-5-7-14;/h3-10,16-17,19H,11,18H2,1-2H3;1H/t16-,17+;/m1./s1
InChIKeyVBNDYTMZYGXBNH-PPPUBMIESA-N
XLogP3.33
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(3,5-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262339
(1R,2S)-1-amino-1-(3,5-difluorophenyl)-3-phenylpropan-2-ol
CID 171262338
(1R,2S)-1-amino-1-(3,5-dichlorophenyl)-3-phenylpropan-2-ol
CID 171261805
1-(3,5-dimethylphenyl)-2-phenylethanamine
CID 60917697
(1S,2R)-1-amino-1-(4-tert-butylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171267264
(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261579
(1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171270436
(1R,2S)-1-amino-1-(3-iodophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171264272
(1S,2R)-1-amino-1-(4-methoxyphenyl)-3-phenylpropan-2-ol
CID 171267031
(1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171263025
(1R,2S)-1-amino-1-[4-(diethylamino)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263451
(1R,2S)-1-amino-1-(6-methoxynaphthalen-2-yl)-3-phenylpropan-2-ol;hydrochloride
CID 171261088

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride (CID 171267421) is (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride is Cc1cc(C)cc([C@H](N)[C@H](O)Cc2ccccc2)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is VBNDYTMZYGXBNH-PPPUBMIESA-N. The full InChI is InChI=1S/C17H21NO.ClH/c1-12-8-13(2)10-15(9-12)17(18)16(19)11-14-6-4-3-5-7-14;/h3-10,16-17,19H,11,18H2,1-2H3;1H/t16-,17+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 291.82 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171267421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).