(3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol

C14H23NO — CID 131408123

IUPAC(3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol
SMILESCc1cc(C)c([C@H](N)C(C)(C)CO)c(C)c1
InChIInChI=1S/C14H23NO/c1-9-6-10(2)12(11(3)7-9)13(15)14(4,5)8-16/h6-7,13,16H,8,15H2,1-5H3/t13-/m0/s1
InChIKeyJUOYKSCBYIYHRO-ZDUSSCGKSA-N
MW221.34 g/mol
LogP2.63
Rot. Bonds3

About (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol

(3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol (PubChem CID 131408123) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol
PubChem CID131408123
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol
SMILESCc1cc(C)c([C@H](N)C(C)(C)CO)c(C)c1
InChIInChI=1S/C14H23NO/c1-9-6-10(2)12(11(3)7-9)13(15)14(4,5)8-16/h6-7,13,16H,8,15H2,1-5H3/t13-/m0/s1
InChIKeyJUOYKSCBYIYHRO-ZDUSSCGKSA-N
XLogP2.63
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropan-1-ol
CID 131625562
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2,6-dimethylphenol
CID 131427430
(3R)-3-amino-2,2-dimethyl-3-(2,3,5,6-tetrafluorophenyl)propan-1-ol;hydrochloride
CID 171249917
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
CID 131583246
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol
CID 131586543
(3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171249442
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253555
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dichlorophenol
CID 131582381
(3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131397934
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131494275
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,4,5-trifluorophenol
CID 171257728
(3R)-3-amino-3-(2,6-dichlorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171245495

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol?
The IUPAC name of (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol (CID 131408123) is (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol?
The canonical SMILES for (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol is Cc1cc(C)c([C@H](N)C(C)(C)CO)c(C)c1.
What is the InChIKey of (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol?
The InChIKey is JUOYKSCBYIYHRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23NO/c1-9-6-10(2)12(11(3)7-9)13(15)14(4,5)8-16/h6-7,13,16H,8,15H2,1-5H3/t13-/m0/s1.
What are the key properties of (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol?
(3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol has a molecular weight of 221.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol is sourced from PubChem (CID 131408123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).