(3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol

C11H17NO — CID 130664971

IUPAC(3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol
SMILESCc1cccc(C)c1[C@@H](N)CCO
InChIInChI=1S/C11H17NO/c1-8-4-3-5-9(2)11(8)10(12)6-7-13/h3-5,10,13H,6-7,12H2,1-2H3/t10-/m0/s1
InChIKeyISJZHUASRJCGKQ-JTQLQIEISA-N
MW179.26 g/mol
LogP1.69
Rot. Bonds3

About (3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol

(3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol (PubChem CID 130664971) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol
PubChem CID130664971
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol
SMILESCc1cccc(C)c1[C@@H](N)CCO
InChIInChI=1S/C11H17NO/c1-8-4-3-5-9(2)11(8)10(12)6-7-13/h3-5,10,13H,6-7,12H2,1-2H3/t10-/m0/s1
InChIKeyISJZHUASRJCGKQ-JTQLQIEISA-N
XLogP1.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(2-chloro-6-methylphenyl)propan-1-ol
CID 55264930
1-(2,6-dimethylphenyl)butan-1-amine
CID 55283008
(1R)-1-(2,6-dimethylphenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171204326
(1S)-1-(2,6-dimethylphenyl)pentane-1,5-diamine
CID 171223884
(3R)-3-amino-3-(2-bromo-3-methylphenyl)propan-1-ol
CID 130955641
1-(2,6-dimethylphenyl)propan-1-amine
CID 55282920
1-(2,6-dimethylphenyl)-2-fluoroethanamine
CID 130061517
2-amino-1-(2-hydroxy-6-methylphenyl)butane-1,4-diol
CID 112717400
(3R)-3-amino-3-(2,6-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171201207
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3R)-3-amino-3-(2-fluoro-6-iodophenyl)propan-1-ol
CID 130706379

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol?
The IUPAC name of (3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol (CID 130664971) is (3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol is Cc1cccc(C)c1[C@@H](N)CCO.
What is the InChIKey of (3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol?
The InChIKey is ISJZHUASRJCGKQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17NO/c1-8-4-3-5-9(2)11(8)10(12)6-7-13/h3-5,10,13H,6-7,12H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol?
(3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol has a molecular weight of 179.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2,6-dimethylphenyl)propan-1-ol is sourced from PubChem (CID 130664971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).