3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol

C12H18BrFN2O — CID 107532489

IUPAC3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol
SMILESCCN(CCCO)c1ccc(CN)c(Br)c1F
InChIInChI=1S/C12H18BrFN2O/c1-2-16(6-3-7-17)10-5-4-9(8-15)11(13)12(10)14/h4-5,17H,2-3,6-8,15H2,1H3
InChIKeyYMZCPBDLLFEKTK-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.26
Rot. Bonds6

About 3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol

3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol (PubChem CID 107532489) has the molecular formula C12H18BrFN2O and a molecular weight of 305.19 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol.

Molecular Properties

Compound Name3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol
PubChem CID107532489
Molecular FormulaC12H18BrFN2O
Molecular Weight305.19 g/mol
Exact Mass304.06
IUPAC Name3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol
SMILESCCN(CCCO)c1ccc(CN)c(Br)c1F
InChIInChI=1S/C12H18BrFN2O/c1-2-16(6-3-7-17)10-5-4-9(8-15)11(13)12(10)14/h4-5,17H,2-3,6-8,15H2,1H3
InChIKeyYMZCPBDLLFEKTK-UHFFFAOYSA-N
XLogP2.26
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536019
5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol
CID 107532538
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
CID 107536608
3-[4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoroanilino]propan-1-ol
CID 104861804
4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 107532417
3-[2-(aminomethyl)-N-ethyl-6-methylanilino]propan-1-ol
CID 107105813
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
4-(aminomethyl)-3-bromo-N,N-diethylaniline
CID 107274646
2-[2-(aminomethyl)-N-ethyl-4-(trifluoromethyl)anilino]ethanol
CID 54879996
2-[4-(aminomethyl)-N-ethyl-2-fluoroanilino]ethanol
CID 60979832

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol?
The IUPAC name of 3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol (CID 107532489) is 3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol.
What is the SMILES notation for 3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol?
The canonical SMILES for 3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol is CCN(CCCO)c1ccc(CN)c(Br)c1F.
What is the InChIKey of 3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol?
The InChIKey is YMZCPBDLLFEKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2O/c1-2-16(6-3-7-17)10-5-4-9(8-15)11(13)12(10)14/h4-5,17H,2-3,6-8,15H2,1H3.
What are the key properties of 3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol?
3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol has a molecular weight of 305.19 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol is sourced from PubChem (CID 107532489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).