4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol

C13H21NO3 — CID 171237120

IUPAC4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol
SMILESCC(C)(C)[C@@H](N)C[C@H](O)c1ccc(O)cc1O
InChIInChI=1S/C13H21NO3/c1-13(2,3)12(14)7-11(17)9-5-4-8(15)6-10(9)16/h4-6,11-12,15-17H,7,14H2,1-3H3/t11-,12-/m0/s1
InChIKeyYNQSOMIKKFSQNZ-RYUDHWBXSA-N
MW239.31 g/mol
LogP1.89
Rot. Bonds3

About 4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol

4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol (PubChem CID 171237120) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol
PubChem CID171237120
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol
SMILESCC(C)(C)[C@@H](N)C[C@H](O)c1ccc(O)cc1O
InChIInChI=1S/C13H21NO3/c1-13(2,3)12(14)7-11(17)9-5-4-8(15)6-10(9)16/h4-6,11-12,15-17H,7,14H2,1-3H3/t11-,12-/m0/s1
InChIKeyYNQSOMIKKFSQNZ-RYUDHWBXSA-N
XLogP1.89
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171237887
(1S,3S)-3-amino-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-1-ol
CID 171237148
3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride
CID 171237097
(1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237054
4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
CID 131014556
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
(1S,3S)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237018
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
(1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol
CID 171237034
(1R,3R)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol
CID 171237646
(1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237631
4-(1-amino-2-fluoroethyl)benzene-1,3-diol
CID 130061010

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol?
The IUPAC name of 4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol (CID 171237120) is 4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol is CC(C)(C)[C@@H](N)C[C@H](O)c1ccc(O)cc1O.
What is the InChIKey of 4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol?
The InChIKey is YNQSOMIKKFSQNZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)12(14)7-11(17)9-5-4-8(15)6-10(9)16/h4-6,11-12,15-17H,7,14H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol?
4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol has a molecular weight of 239.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol is sourced from PubChem (CID 171237120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).