(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol

C16H27NO — CID 171161092

IUPAC(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)c1ccc([C@@H](N)[C@@H](O)C(C)(C)C)cc1
InChIInChI=1S/C16H27NO/c1-15(2,3)12-9-7-11(8-10-12)13(17)14(18)16(4,5)6/h7-10,13-14,18H,17H2,1-6H3/t13-,14-/m1/s1
InChIKeyMMVLABKGPDNELV-ZIAGYGMSSA-N
MW249.40 g/mol
LogP3.39
Rot. Bonds2

About (1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol

(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol (PubChem CID 171161092) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol
PubChem CID171161092
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)c1ccc([C@@H](N)[C@@H](O)C(C)(C)C)cc1
InChIInChI=1S/C16H27NO/c1-15(2,3)12-9-7-11(8-10-12)13(17)14(18)16(4,5)6/h7-10,13-14,18H,17H2,1-6H3/t13-,14-/m1/s1
InChIKeyMMVLABKGPDNELV-ZIAGYGMSSA-N
XLogP3.39
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)propane-1,2-diamine
CID 20546388
(1R,2S)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride
CID 171264340
(1S,2R)-1-amino-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-2-ol;hydrochloride
CID 171270016
(1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171246982
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
(1R,2S)-2-amino-2-(4-tert-butylphenyl)-1-cyclopentylethanol
CID 171162507
(1S,2R)-1-amino-1-(4-tert-butylphenyl)-4-methylpentan-2-ol;hydrochloride
CID 171162521
1-(4-tert-butylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
CID 103309519
1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 116945713
(1R)-1-(4-tert-butylphenyl)ethanol
CID 6990572
(2S,3S)-3-amino-1,1,1-trifluoro-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 171161829
(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261579

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol (CID 171161092) is (1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol is CC(C)(C)c1ccc([C@@H](N)[C@@H](O)C(C)(C)C)cc1.
What is the InChIKey of (1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol?
The InChIKey is MMVLABKGPDNELV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H27NO/c1-15(2,3)12-9-7-11(8-10-12)13(17)14(18)16(4,5)6/h7-10,13-14,18H,17H2,1-6H3/t13-,14-/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol?
(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol has a molecular weight of 249.40 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(4-tert-butylphenyl)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 171161092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).