4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol

C10H15NO2 — CID 131118575

IUPAC4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol
SMILESCC[C@@H](N)c1ccc(O)c(C)c1O
InChIInChI=1S/C10H15NO2/c1-3-8(11)7-4-5-9(12)6(2)10(7)13/h4-5,8,12-13H,3,11H2,1-2H3/t8-/m1/s1
InChIKeyLVDYTSIFFOIHDT-MRVPVSSYSA-N
MW181.23 g/mol
LogP1.82
Rot. Bonds2

About 4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol

4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol (PubChem CID 131118575) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol
PubChem CID131118575
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol
SMILESCC[C@@H](N)c1ccc(O)c(C)c1O
InChIInChI=1S/C10H15NO2/c1-3-8(11)7-4-5-9(12)6(2)10(7)13/h4-5,8,12-13H,3,11H2,1-2H3/t8-/m1/s1
InChIKeyLVDYTSIFFOIHDT-MRVPVSSYSA-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

4-(1-aminopropyl)-2-fluorobenzene-1,3-diol
CID 130062351
4-(1-aminopropan-2-yl)-2-methylbenzene-1,3-diol
CID 117278779
4-(1-aminopropyl)naphthalen-1-ol
CID 82263143
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
5-amino-2-[(1R)-1-aminopropyl]phenol
CID 130738459
6-[(1R)-1-aminopropyl]-3-methyl-2-nitrophenol
CID 131506151
(1R)-1-(2,4-dimethylphenyl)propan-1-amine
CID 7176017
4-[(2,4-dihydroxy-3-methylphenyl)-(4-ethylphenyl)methyl]-2-methylbenzene-1,3-diol
CID 147502266
6-[(1R)-1-aminobutyl]-3-fluoro-2-methylphenol
CID 55274846
6-(1-amino-2-fluoroethyl)-3-fluoro-2-methylphenol
CID 130059268
3-[(1R)-1-aminopropyl]-6-fluoro-2-hydroxybenzonitrile
CID 55275570

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol?
The IUPAC name of 4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol (CID 131118575) is 4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol.
What is the SMILES notation for 4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol?
The canonical SMILES for 4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol is CC[C@@H](N)c1ccc(O)c(C)c1O.
What is the InChIKey of 4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol?
The InChIKey is LVDYTSIFFOIHDT-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-8(11)7-4-5-9(12)6(2)10(7)13/h4-5,8,12-13H,3,11H2,1-2H3/t8-/m1/s1.
What are the key properties of 4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol?
4-[(1R)-1-aminopropyl]-2-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 4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol is sourced from PubChem (CID 131118575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).