(1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride

C15H26ClNO2 — CID 171270016

IUPAC(1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride
SMILESCC(C)Oc1ccc([C@H](N)[C@H](O)C(C)(C)C)cc1.Cl
InChIInChI=1S/C15H25NO2.ClH/c1-10(2)18-12-8-6-11(7-9-12)13(16)14(17)15(3,4)5;/h6-10,13-14,17H,16H2,1-5H3;1H/t13-,14-;/m0./s1
InChIKeyKPKDKVYXYTZKKV-IODNYQNNSA-N
MW287.83 g/mol
LogP3.30
Rot. Bonds4

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

(1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride (PubChem CID 171270016) has the molecular formula C15H26ClNO2 and a molecular weight of 287.83 g/mol. Its IUPAC name is (1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride
PubChem CID171270016
Molecular FormulaC15H26ClNO2
Molecular Weight287.83 g/mol
Exact Mass287.17
IUPAC Name(1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride
SMILESCC(C)Oc1ccc([C@H](N)[C@H](O)C(C)(C)C)cc1.Cl
InChIInChI=1S/C15H25NO2.ClH/c1-10(2)18-12-8-6-11(7-9-12)13(16)14(17)15(3,4)5;/h6-10,13-14,17H,16H2,1-5H3;1H/t13-,14-;/m0./s1
InChIKeyKPKDKVYXYTZKKV-IODNYQNNSA-N
XLogP3.30
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.83
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride
CID 171264340
(1R)-2,2-dimethyl-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride
CID 171250029
(1S,2R)-2-amino-1-cyclopropyl-2-(4-propan-2-yloxyphenyl)ethanol
CID 171264329
(1R)-2,2-difluoro-1-(4-propan-2-yloxyphenyl)ethanamine
CID 28973362
(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol
CID 171161092
1-amino-2-methyl-1-(4-propan-2-yloxyphenyl)propan-2-ol
CID 116942097
(1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride
CID 171270024
(1S)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 7446792
(2S,3S)-3-amino-3-[4-(difluoromethoxy)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171268477
(1S)-2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanamine;hydrochloride
CID 171250019
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171160857
bromo-(4-propan-2-yloxyphenyl)methanamine
CID 116947610

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride (CID 171270016) is (1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride is CC(C)Oc1ccc([C@H](N)[C@H](O)C(C)(C)C)cc1.Cl.
What is the InChIKey of (1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride?
The InChIKey is KPKDKVYXYTZKKV-IODNYQNNSA-N. The full InChI is InChI=1S/C15H25NO2.ClH/c1-10(2)18-12-8-6-11(7-9-12)13(16)14(17)15(3,4)5;/h6-10,13-14,17H,16H2,1-5H3;1H/t13-,14-;/m0./s1.
What are the key properties of (1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride?
(1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride has a molecular weight of 287.83 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride is sourced from PubChem (CID 171270016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).