3-(5-bromo-2-ethoxyanilino)propan-1-ol

C11H16BrNO2 — CID 84586742

IUPAC3-(5-bromo-2-ethoxyanilino)propan-1-ol
SMILESCCOc1ccc(Br)cc1NCCCO
InChIInChI=1S/C11H16BrNO2/c1-2-15-11-5-4-9(12)8-10(11)13-6-3-7-14/h4-5,8,13-14H,2-3,6-7H2,1H3
InChIKeyVLXJSSPKXWQGJM-UHFFFAOYSA-N
MW274.16 g/mol
LogP2.64
Rot. Bonds6

About 3-(5-bromo-2-ethoxyanilino)propan-1-ol

3-(5-bromo-2-ethoxyanilino)propan-1-ol (PubChem CID 84586742) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 3-(5-bromo-2-ethoxyanilino)propan-1-ol.

Molecular Properties

Compound Name3-(5-bromo-2-ethoxyanilino)propan-1-ol
PubChem CID84586742
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name3-(5-bromo-2-ethoxyanilino)propan-1-ol
SMILESCCOc1ccc(Br)cc1NCCCO
InChIInChI=1S/C11H16BrNO2/c1-2-15-11-5-4-9(12)8-10(11)13-6-3-7-14/h4-5,8,13-14H,2-3,6-7H2,1H3
InChIKeyVLXJSSPKXWQGJM-UHFFFAOYSA-N
XLogP2.64
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-ethoxyanilino)propane-1,2-diol
CID 168596387
1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxyethyl)urea
CID 110930838
1-(5-bromo-2-ethoxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754866
5-bromo-2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]aniline
CID 1259485
4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid
CID 122079209
N-[4-ethoxy-3-(2-hydroxyethylamino)phenyl]acetamide
CID 21325792
5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol
CID 168959542
ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate
CID 163273206
5-(5-bromo-2-chloroanilino)pentan-1-ol
CID 62914130
3-amino-N-(5-bromo-2-ethoxyphenyl)propanamide
CID 119300663
4-(2,5-diethoxyanilino)butanoic acid
CID 18071438
ethyl 3-(5-bromo-2-methoxyanilino)propanoate
CID 54968019

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-ethoxyanilino)propan-1-ol?
The IUPAC name of 3-(5-bromo-2-ethoxyanilino)propan-1-ol (CID 84586742) is 3-(5-bromo-2-ethoxyanilino)propan-1-ol.
What is the SMILES notation for 3-(5-bromo-2-ethoxyanilino)propan-1-ol?
The canonical SMILES for 3-(5-bromo-2-ethoxyanilino)propan-1-ol is CCOc1ccc(Br)cc1NCCCO.
What is the InChIKey of 3-(5-bromo-2-ethoxyanilino)propan-1-ol?
The InChIKey is VLXJSSPKXWQGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-2-15-11-5-4-9(12)8-10(11)13-6-3-7-14/h4-5,8,13-14H,2-3,6-7H2,1H3.
What are the key properties of 3-(5-bromo-2-ethoxyanilino)propan-1-ol?
3-(5-bromo-2-ethoxyanilino)propan-1-ol has a molecular weight of 274.16 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-ethoxyanilino)propan-1-ol is sourced from PubChem (CID 84586742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).