4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide

C14H24BrNO2 — CID 71379239

IUPAC4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide
SMILESBr.CC(C)(C)NCCCCc1ccc(O)c(O)c1
InChIInChI=1S/C14H23NO2.BrH/c1-14(2,3)15-9-5-4-6-11-7-8-12(16)13(17)10-11;/h7-8,10,15-17H,4-6,9H2,1-3H3;1H
InChIKeyHHWCJIWSCDJCJG-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.39
Rot. Bonds5

About 4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide

4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide (PubChem CID 71379239) has the molecular formula C14H24BrNO2 and a molecular weight of 318.25 g/mol. Its IUPAC name is 4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Name4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide
PubChem CID71379239
Molecular FormulaC14H24BrNO2
Molecular Weight318.25 g/mol
Exact Mass317.10
IUPAC Name4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide
SMILESBr.CC(C)(C)NCCCCc1ccc(O)c(O)c1
InChIInChI=1S/C14H23NO2.BrH/c1-14(2,3)15-9-5-4-6-11-7-8-12(16)13(17)10-11;/h7-8,10,15-17H,4-6,9H2,1-3H3;1H
InChIKeyHHWCJIWSCDJCJG-UHFFFAOYSA-N
XLogP3.39
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(methylamino)propyl]benzene-1,2-diol
CID 14515291
N-tert-butyl-6-(4-ethylphenyl)hexan-1-amine
CID 65308895
N-tert-butyl-6-(4-fluorophenyl)hexan-1-amine
CID 65308639
N-tert-butyl-5-(4-methoxy-3-methylphenyl)pentan-1-amine
CID 65305391
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
N-tert-butyl-5-(4-propan-2-ylphenyl)pentan-1-amine
CID 65305552
N-tert-butyl-4-[4-(2-methylbutan-2-yl)phenyl]butan-1-amine
CID 66260180
4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate
CID 142760591
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
N-tert-butyl-4-(6-methyl-3-pyridinyl)butan-1-amine
CID 104823808
azane;4-propylbenzene-1,2-diol;hydrobromide
CID 18923739
2-tert-butyl-4-pentylphenol
CID 19933254

Frequently Asked Questions

What is the IUPAC name of 4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide?
The IUPAC name of 4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide (CID 71379239) is 4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide.
What is the SMILES notation for 4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide?
The canonical SMILES for 4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide is Br.CC(C)(C)NCCCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide?
The InChIKey is HHWCJIWSCDJCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2.BrH/c1-14(2,3)15-9-5-4-6-11-7-8-12(16)13(17)10-11;/h7-8,10,15-17H,4-6,9H2,1-3H3;1H.
What are the key properties of 4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide?
4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide has a molecular weight of 318.25 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide is sourced from PubChem (CID 71379239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).