(3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol

C13H21NO2 — CID 171248214

IUPAC(3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol
SMILESCCOc1cccc([C@H](N)C(C)(C)CO)c1
InChIInChI=1S/C13H21NO2/c1-4-16-11-7-5-6-10(8-11)12(14)13(2,3)9-15/h5-8,12,15H,4,9,14H2,1-3H3/t12-/m0/s1
InChIKeyOECXZYMMXJOTMI-LBPRGKRZSA-N
MW223.32 g/mol
LogP2.10
Rot. Bonds5

About (3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol

(3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol (PubChem CID 171248214) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol
PubChem CID171248214
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol
SMILESCCOc1cccc([C@H](N)C(C)(C)CO)c1
InChIInChI=1S/C13H21NO2/c1-4-16-11-7-5-6-10(8-11)12(14)13(2,3)9-15/h5-8,12,15H,4,9,14H2,1-3H3/t12-/m0/s1
InChIKeyOECXZYMMXJOTMI-LBPRGKRZSA-N
XLogP2.10
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 94424615
(3R)-3-amino-3-(3-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171239631
(3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171241497
(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 171249837
ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241487
(1S,2R)-1-amino-1-(3-ethoxyphenyl)propan-2-ol;hydrochloride
CID 171268301
1-(3-ethoxyphenyl)-2,2-dimethylbutan-1-ol
CID 115827634
1-(3-ethoxyphenyl)-4,4-dimethylpentan-1-amine
CID 55095433
(2R)-2-amino-2-(3-ethoxyphenyl)acetic acid
CID 7046833
(3-ethoxyphenyl)-(3-iodophenyl)methanamine
CID 105022183
2-amino-3-(3-ethoxyphenyl)-3-hydroxypropanoic acid
CID 66204925
(1R)-1-(3-ethoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225210

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol?
The IUPAC name of (3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol (CID 171248214) is (3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol is CCOc1cccc([C@H](N)C(C)(C)CO)c1.
What is the InChIKey of (3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol?
The InChIKey is OECXZYMMXJOTMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-16-11-7-5-6-10(8-11)12(14)13(2,3)9-15/h5-8,12,15H,4,9,14H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol?
(3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol has a molecular weight of 223.32 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-ethoxyphenyl)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 171248214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).