3-(4-bromo-3-methoxyanilino)propan-1-ol

C10H14BrNO2 — CID 80526981

IUPAC3-(4-bromo-3-methoxyanilino)propan-1-ol
SMILESCOc1cc(NCCCO)ccc1Br
InChIInChI=1S/C10H14BrNO2/c1-14-10-7-8(3-4-9(10)11)12-5-2-6-13/h3-4,7,12-13H,2,5-6H2,1H3
InChIKeyYQRUNOAGTBVISJ-UHFFFAOYSA-N
MW260.13 g/mol
LogP2.25
Rot. Bonds5

About 3-(4-bromo-3-methoxyanilino)propan-1-ol

3-(4-bromo-3-methoxyanilino)propan-1-ol (PubChem CID 80526981) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is 3-(4-bromo-3-methoxyanilino)propan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-3-methoxyanilino)propan-1-ol
PubChem CID80526981
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name3-(4-bromo-3-methoxyanilino)propan-1-ol
SMILESCOc1cc(NCCCO)ccc1Br
InChIInChI=1S/C10H14BrNO2/c1-14-10-7-8(3-4-9(10)11)12-5-2-6-13/h3-4,7,12-13H,2,5-6H2,1H3
InChIKeyYQRUNOAGTBVISJ-UHFFFAOYSA-N
XLogP2.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 52.25
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

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3-(3-methoxy-4-nitroanilino)propan-1-ol
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2-(4-bromo-3-methoxyanilino)acetic acid
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4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline
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4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline
CID 82868263
4-(3-tert-butyl-4-methoxyanilino)butan-1-ol
CID 115217345
2-(4-bromo-3-methoxyanilino)-N-butylacetamide
CID 79493403
4-bromo-N-[(3,5-dimethoxyphenyl)methyl]-3-methoxyaniline
CID 79480562
3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol
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(4-bromo-3-methoxyphenyl)hydrazine
CID 54372982

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methoxyanilino)propan-1-ol?
The IUPAC name of 3-(4-bromo-3-methoxyanilino)propan-1-ol (CID 80526981) is 3-(4-bromo-3-methoxyanilino)propan-1-ol.
What is the SMILES notation for 3-(4-bromo-3-methoxyanilino)propan-1-ol?
The canonical SMILES for 3-(4-bromo-3-methoxyanilino)propan-1-ol is COc1cc(NCCCO)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methoxyanilino)propan-1-ol?
The InChIKey is YQRUNOAGTBVISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2/c1-14-10-7-8(3-4-9(10)11)12-5-2-6-13/h3-4,7,12-13H,2,5-6H2,1H3.
What are the key properties of 3-(4-bromo-3-methoxyanilino)propan-1-ol?
3-(4-bromo-3-methoxyanilino)propan-1-ol has a molecular weight of 260.13 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methoxyanilino)propan-1-ol is sourced from PubChem (CID 80526981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).