3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol

C12H18BrNO2 — CID 62393180

IUPAC3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol
SMILESCNC(C)c1cc(Br)ccc1OCCCO
InChIInChI=1S/C12H18BrNO2/c1-9(14-2)11-8-10(13)4-5-12(11)16-7-3-6-15/h4-5,8-9,14-15H,3,6-7H2,1-2H3
InChIKeyJDHAGFWDILLGCV-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.49
Rot. Bonds6

About 3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol

3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol (PubChem CID 62393180) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol
PubChem CID62393180
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol
SMILESCNC(C)c1cc(Br)ccc1OCCCO
InChIInChI=1S/C12H18BrNO2/c1-9(14-2)11-8-10(13)4-5-12(11)16-7-3-6-15/h4-5,8-9,14-15H,3,6-7H2,1-2H3
InChIKeyJDHAGFWDILLGCV-UHFFFAOYSA-N
XLogP2.49
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.49
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-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82975362
5-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 102947337
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-N-methylpropanamide
CID 62392982
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]-N-methylethanamine
CID 103403029
N-[2-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 82955315
1-[5-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]-N-methylethanamine
CID 62393265
1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine
CID 82976012
2-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 62392944
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82976384
1-[2-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]ethyl]pyridin-2-one
CID 82898557
3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol
CID 114230292

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol?
The IUPAC name of 3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol (CID 62393180) is 3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol is CNC(C)c1cc(Br)ccc1OCCCO.
What is the InChIKey of 3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol?
The InChIKey is JDHAGFWDILLGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-9(14-2)11-8-10(13)4-5-12(11)16-7-3-6-15/h4-5,8-9,14-15H,3,6-7H2,1-2H3.
What are the key properties of 3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol?
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol has a molecular weight of 288.19 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]propan-1-ol is sourced from PubChem (CID 62393180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).