4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide

C11H18BrNO2 — CID 90672352

IUPAC4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
SMILESBr.CC(Cc1ccc(O)c(O)c1)N(C)C
InChIInChI=1S/C11H17NO2.BrH/c1-8(12(2)3)6-9-4-5-10(13)11(14)7-9;/h4-5,7-8,13-14H,6H2,1-3H3;1H
InChIKeyKBKXDPURXXQSJA-UHFFFAOYSA-N
MW276.17 g/mol
LogP2.17
Rot. Bonds3

About 4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide

4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide (PubChem CID 90672352) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is 4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Name4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
PubChem CID90672352
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Name4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
SMILESBr.CC(Cc1ccc(O)c(O)c1)N(C)C
InChIInChI=1S/C11H17NO2.BrH/c1-8(12(2)3)6-9-4-5-10(13)11(14)7-9;/h4-5,7-8,13-14H,6H2,1-3H3;1H
InChIKeyKBKXDPURXXQSJA-UHFFFAOYSA-N
XLogP2.17
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
CID 61159100
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
CID 61154328
4-[2-(dimethylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71442477
4-(2-nitropropyl)benzene-1,2-diol
CID 24721336
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-methylpentan-2-yl)propanamide
CID 61165243
azane;4-propylbenzene-1,2-diol;hydrobromide
CID 18923739

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide?
The IUPAC name of 4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide (CID 90672352) is 4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide.
What is the SMILES notation for 4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide?
The canonical SMILES for 4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide is Br.CC(Cc1ccc(O)c(O)c1)N(C)C.
What is the InChIKey of 4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide?
The InChIKey is KBKXDPURXXQSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.BrH/c1-8(12(2)3)6-9-4-5-10(13)11(14)7-9;/h4-5,7-8,13-14H,6H2,1-3H3;1H.
What are the key properties of 4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide?
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide has a molecular weight of 276.17 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide is sourced from PubChem (CID 90672352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).