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

C10H16BrClN2O2 — CID 171254250

IUPAC3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
SMILESCOc1ccc(Br)c([C@@H](N)CCN)c1O.Cl
InChIInChI=1S/C10H15BrN2O2.ClH/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;1H/t7-;/m0./s1
InChIKeyIPFJMAJDSPABRQ-FJXQXJEOSA-N
MW311.61 g/mol
LogP1.93
Rot. Bonds4

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

3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride (PubChem CID 171254250) has the molecular formula C10H16BrClN2O2 and a molecular weight of 311.61 g/mol. Its IUPAC name is 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
PubChem CID171254250
Molecular FormulaC10H16BrClN2O2
Molecular Weight311.61 g/mol
Exact Mass310.01
IUPAC Name3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
SMILESCOc1ccc(Br)c([C@@H](N)CCN)c1O.Cl
InChIInChI=1S/C10H15BrN2O2.ClH/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;1H/t7-;/m0./s1
InChIKeyIPFJMAJDSPABRQ-FJXQXJEOSA-N
XLogP1.93
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 51.93
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
CID 171254249
2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol
CID 131561211
2-[(1S)-1,2-diaminoethyl]-3,6-dimethoxyphenol
CID 66516800
2-(4-aminobutan-2-yl)-3-chloro-6-methoxyphenol
CID 117331674
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171254231
2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride
CID 171253320
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
3-amino-3-(6-bromo-2-fluoro-3-methoxyphenyl)propan-1-ol
CID 84714745
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171257579
ethyl 2-(6-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetate
CID 117490283
4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257578

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride?
The IUPAC name of 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride (CID 171254250) is 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride?
The canonical SMILES for 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride is COc1ccc(Br)c([C@@H](N)CCN)c1O.Cl.
What is the InChIKey of 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride?
The InChIKey is IPFJMAJDSPABRQ-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H15BrN2O2.ClH/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;1H/t7-;/m0./s1.
What are the key properties of 3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride?
3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride has a molecular weight of 311.61 g/mol, XLogP of 1.93, 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;hydrochloride is sourced from PubChem (CID 171254250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).