2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol

C10H15NO2 — CID 55292448

IUPAC2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol
SMILESCC[C@H](N)c1c(O)cc(C)cc1O
InChIInChI=1S/C10H15NO2/c1-3-7(11)10-8(12)4-6(2)5-9(10)13/h4-5,7,12-13H,3,11H2,1-2H3/t7-/m0/s1
InChIKeyQJYPXOIDFNLGNZ-ZETCQYMHSA-N
MW181.23 g/mol
LogP1.82
Rot. Bonds2

About 2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol

2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol (PubChem CID 55292448) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol
PubChem CID55292448
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol
SMILESCC[C@H](N)c1c(O)cc(C)cc1O
InChIInChI=1S/C10H15NO2/c1-3-7(11)10-8(12)4-6(2)5-9(10)13/h4-5,7,12-13H,3,11H2,1-2H3/t7-/m0/s1
InChIKeyQJYPXOIDFNLGNZ-ZETCQYMHSA-N
XLogP1.82
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminopropyl]-3,5-dimethylphenol
CID 130840850
2-(1-aminobutyl)-5-methylbenzene-1,3-diol
CID 55269868
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
2-[(1R)-1-aminopropyl]-3-methylphenol
CID 130648593
2-(1-amino-2-methoxyethyl)-3,5-dimethylphenol
CID 130061720
2-[(1R)-1-aminoethyl]-3,5-dimethylphenol
CID 55276249
2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol
CID 130727329
2-[(1S)-1-aminopropyl]-3-methoxyphenol;hydrochloride
CID 171235918
2-[(1S)-1-aminopropyl]-3-chlorophenol
CID 55254925
2-(1-aminopropan-2-yl)-3-bromo-5-methylphenol
CID 84802476
1-[(1S)-1-aminopropyl]naphthalen-2-ol
CID 93030603
1-(3-fluoro-5-methylphenyl)propan-1-amine
CID 55282781

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol?
The IUPAC name of 2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol (CID 55292448) is 2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol is CC[C@H](N)c1c(O)cc(C)cc1O.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol?
The InChIKey is QJYPXOIDFNLGNZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-7(11)10-8(12)4-6(2)5-9(10)13/h4-5,7,12-13H,3,11H2,1-2H3/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol?
2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol has a molecular weight of 181.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-5-methylbenzene-1,3-diol is sourced from PubChem (CID 55292448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).