3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol

C10H15BrN2O2 — CID 171254249

IUPAC3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol
SMILESCOc1ccc(Br)c([C@@H](N)CCN)c1O
InChIInChI=1S/C10H15BrN2O2/c1-15-8-3-2-6(11)9(10(8)14)7(13)4-5-12/h2-3,7,14H,4-5,12-13H2,1H3/t7-/m0/s1
InChIKeyAPJMCBNNLFMSFQ-ZETCQYMHSA-N
MW275.15 g/mol
LogP1.51
Rot. Bonds4

About 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol

3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol (PubChem CID 171254249) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol.

Molecular Properties

Compound Name3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol
PubChem CID171254249
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol
SMILESCOc1ccc(Br)c([C@@H](N)CCN)c1O
InChIInChI=1S/C10H15BrN2O2/c1-15-8-3-2-6(11)9(10(8)14)7(13)4-5-12/h2-3,7,14H,4-5,12-13H2,1H3/t7-/m0/s1
InChIKeyAPJMCBNNLFMSFQ-ZETCQYMHSA-N
XLogP1.51
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171254250
2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol
CID 131561211
2-[(1S)-1,2-diaminoethyl]-3,6-dimethoxyphenol
CID 66516800
3-amino-3-(6-bromo-2-fluoro-3-methoxyphenyl)propan-1-ol
CID 84714745
ethyl 2-(6-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetate
CID 117490283
2-(4-aminobutan-2-yl)-3-chloro-6-methoxyphenol
CID 117331674
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171254231
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257578
2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride
CID 171253320
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol
CID 130647359
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171257579

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol?
The IUPAC name of 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol (CID 171254249) is 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol.
What is the SMILES notation for 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol?
The canonical SMILES for 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol is COc1ccc(Br)c([C@@H](N)CCN)c1O.
What is the InChIKey of 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol?
The InChIKey is APJMCBNNLFMSFQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-15-8-3-2-6(11)9(10(8)14)7(13)4-5-12/h2-3,7,14H,4-5,12-13H2,1H3/t7-/m0/s1.
What are the key properties of 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol?
3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol has a molecular weight of 275.15 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol is sourced from PubChem (CID 171254249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).