4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide

C14H22BrNO2 — CID 3046379

IUPAC4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide
SMILESBr.CC(C)N1CCCC(c2ccc(O)c(O)c2)C1
InChIInChI=1S/C14H21NO2.BrH/c1-10(2)15-7-3-4-12(9-15)11-5-6-13(16)14(17)8-11;/h5-6,8,10,12,16-17H,3-4,7,9H2,1-2H3;1H
InChIKeyKNCNSSGLMAOEKG-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.26
Rot. Bonds2

About 4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide

4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide (PubChem CID 3046379) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Name4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide
PubChem CID3046379
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide
SMILESBr.CC(C)N1CCCC(c2ccc(O)c(O)c2)C1
InChIInChI=1S/C14H21NO2.BrH/c1-10(2)15-7-3-4-12(9-15)11-5-6-13(16)14(17)8-11;/h5-6,8,10,12,16-17H,3-4,7,9H2,1-2H3;1H
InChIKeyKNCNSSGLMAOEKG-UHFFFAOYSA-N
XLogP3.26
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.26
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

4-[(3R)-1-methylpiperidin-3-yl]benzene-1,2-diol
CID 92966347
1-propan-2-yl-3-(4-propan-2-ylphenyl)piperidine
CID 118284645
4-piperidin-3-ylbenzene-1,2-diol;hydrobromide
CID 3046209
4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol
CID 24750759
3-(1-propan-2-ylazepan-4-yl)phenol
CID 143519435
3-naphthalen-2-yl-1-propan-2-ylpyrrolidine
CID 70971657
3-[4-(1-propan-2-ylpiperidin-3-yl)phenyl]piperidine-2,6-dione
CID 166117144
(3S)-3-(4-fluorophenyl)-1-propan-2-ylpyrrolidine
CID 166826823
4,6-dimethyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidine
CID 110254196
3-phenyl-1-propan-2-ylpyrrolidine
CID 3447557
4-[[(1-propan-2-ylpyrrolidin-3-yl)methylamino]methyl]benzene-1,2-diol
CID 61208305
(3S)-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrrolidine
CID 170687976

Frequently Asked Questions

What is the IUPAC name of 4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide?
The IUPAC name of 4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide (CID 3046379) is 4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide.
What is the SMILES notation for 4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide?
The canonical SMILES for 4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide is Br.CC(C)N1CCCC(c2ccc(O)c(O)c2)C1.
What is the InChIKey of 4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide?
The InChIKey is KNCNSSGLMAOEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.BrH/c1-10(2)15-7-3-4-12(9-15)11-5-6-13(16)14(17)8-11;/h5-6,8,10,12,16-17H,3-4,7,9H2,1-2H3;1H.
What are the key properties of 4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide?
4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide has a molecular weight of 316.24 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propan-2-ylpiperidin-3-yl)benzene-1,2-diol;hydrobromide is sourced from PubChem (CID 3046379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).