3-[(1R)-1-aminohexyl]benzene-1,2-diol

C12H19NO2 — CID 171200995

IUPAC3-[(1R)-1-aminohexyl]benzene-1,2-diol
SMILESCCCCC[C@@H](N)c1cccc(O)c1O
InChIInChI=1S/C12H19NO2/c1-2-3-4-7-10(13)9-6-5-8-11(14)12(9)15/h5-6,8,10,14-15H,2-4,7,13H2,1H3/t10-/m1/s1
InChIKeyZGTZNNMZKDTUII-SNVBAGLBSA-N
MW209.29 g/mol
LogP2.68
Rot. Bonds5

About 3-[(1R)-1-aminohexyl]benzene-1,2-diol

3-[(1R)-1-aminohexyl]benzene-1,2-diol (PubChem CID 171200995) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-[(1R)-1-aminohexyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(1R)-1-aminohexyl]benzene-1,2-diol
PubChem CID171200995
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-[(1R)-1-aminohexyl]benzene-1,2-diol
SMILESCCCCC[C@@H](N)c1cccc(O)c1O
InChIInChI=1S/C12H19NO2/c1-2-3-4-7-10(13)9-6-5-8-11(14)12(9)15/h5-6,8,10,14-15H,2-4,7,13H2,1H3/t10-/m1/s1
InChIKeyZGTZNNMZKDTUII-SNVBAGLBSA-N
XLogP2.68
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171220529
3-[(1R)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171200994
2-[(1S)-1-aminohexyl]-6-chlorophenol
CID 171224317
2-[(1R)-1-aminohexyl]-6-bromophenol;hydrochloride
CID 171202780
3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol
CID 171220556
2-[(1S)-1-aminopentyl]-6-fluorophenol
CID 171218437
3-undecan-2-ylbenzene-1,2-diol
CID 139758320
2-[(1S)-1-aminopentyl]-6-fluorophenol;hydrochloride
CID 171218438
(1R)-1-naphthalen-1-ylhexan-1-amine
CID 171212033
(1R)-1-(2,3-dimethylphenyl)hexan-1-amine
CID 171202560
1-(2-bromophenyl)hexan-1-amine
CID 62604682
1-(2-methylphenyl)nonan-1-amine
CID 63412316

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminohexyl]benzene-1,2-diol?
The IUPAC name of 3-[(1R)-1-aminohexyl]benzene-1,2-diol (CID 171200995) is 3-[(1R)-1-aminohexyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(1R)-1-aminohexyl]benzene-1,2-diol?
The canonical SMILES for 3-[(1R)-1-aminohexyl]benzene-1,2-diol is CCCCC[C@@H](N)c1cccc(O)c1O.
What is the InChIKey of 3-[(1R)-1-aminohexyl]benzene-1,2-diol?
The InChIKey is ZGTZNNMZKDTUII-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-3-4-7-10(13)9-6-5-8-11(14)12(9)15/h5-6,8,10,14-15H,2-4,7,13H2,1H3/t10-/m1/s1.
What are the key properties of 3-[(1R)-1-aminohexyl]benzene-1,2-diol?
3-[(1R)-1-aminohexyl]benzene-1,2-diol has a molecular weight of 209.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminohexyl]benzene-1,2-diol is sourced from PubChem (CID 171200995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).