5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine

C16H25BrFNO — CID 103396878

IUPAC5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine
SMILESCCNCCC(C)(C)CCc1cc(Br)c(F)cc1OC
InChIInChI=1S/C16H25BrFNO/c1-5-19-9-8-16(2,3)7-6-12-10-13(17)14(18)11-15(12)20-4/h10-11,19H,5-9H2,1-4H3
InChIKeyLTMNBLWLDKQBGY-UHFFFAOYSA-N
MW346.28 g/mol
LogP4.56
Rot. Bonds8

About 5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine

5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine (PubChem CID 103396878) has the molecular formula C16H25BrFNO and a molecular weight of 346.28 g/mol. Its IUPAC name is 5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine
PubChem CID103396878
Molecular FormulaC16H25BrFNO
Molecular Weight346.28 g/mol
Exact Mass345.11
IUPAC Name5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine
SMILESCCNCCC(C)(C)CCc1cc(Br)c(F)cc1OC
InChIInChI=1S/C16H25BrFNO/c1-5-19-9-8-16(2,3)7-6-12-10-13(17)14(18)11-15(12)20-4/h10-11,19H,5-9H2,1-4H3
InChIKeyLTMNBLWLDKQBGY-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine with MolForge

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Related Compounds

4-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
CID 103396834
5-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine
CID 65304274
5-(2,5-dibromophenyl)-N-ethyl-3,3-dimethylpentan-1-amine
CID 65304999
4-(5-bromo-2-methoxy-4-methylphenyl)-N-tert-butyl-2,2-dimethylbutan-1-amine
CID 65433973
4-(5-chloro-2-methoxyphenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 81023645
3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 103396922
N-ethyl-4-(2-methoxyphenyl)-3,3-dimethylbutan-1-amine
CID 81021747
4-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 65433588
1-bromo-4-ethoxy-2-fluoro-5-methoxybenzene
CID 69098703
2-(5-bromo-2-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 84710711
N'-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205877
5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine
CID 105400369

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine?
The IUPAC name of 5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine (CID 103396878) is 5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine.
What is the SMILES notation for 5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine?
The canonical SMILES for 5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine is CCNCCC(C)(C)CCc1cc(Br)c(F)cc1OC.
What is the InChIKey of 5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine?
The InChIKey is LTMNBLWLDKQBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFNO/c1-5-19-9-8-16(2,3)7-6-12-10-13(17)14(18)11-15(12)20-4/h10-11,19H,5-9H2,1-4H3.
What are the key properties of 5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine?
5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine has a molecular weight of 346.28 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine is sourced from PubChem (CID 103396878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).