3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine

C14H21BrFNO — CID 62724558

IUPAC3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
SMILESCOCCNCC(C)(C)Cc1cc(F)ccc1Br
InChIInChI=1S/C14H21BrFNO/c1-14(2,10-17-6-7-18-3)9-11-8-12(16)4-5-13(11)15/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyYKZVCFKOPWOWRT-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.39
Rot. Bonds7

About 3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine

3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine (PubChem CID 62724558) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
PubChem CID62724558
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
SMILESCOCCNCC(C)(C)Cc1cc(F)ccc1Br
InChIInChI=1S/C14H21BrFNO/c1-14(2,10-17-6-7-18-3)9-11-8-12(16)4-5-13(11)15/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyYKZVCFKOPWOWRT-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-5-fluorophenyl)-N-tert-butyl-2,2-dimethylpropan-1-amine
CID 62723348
N-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 62723751
5-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79598413
4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81035051
2-bromo-5-fluoro-N-(2-methoxyethyl)aniline
CID 107635967
N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104624967
N-[[1-[(2-bromo-5-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine
CID 62726004
1-(2-chloro-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 66037305
4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 64503065
1-(4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 66037529
1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 66036830
2-cyclopropyl-3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 83159546

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine (CID 62724558) is 3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine is COCCNCC(C)(C)Cc1cc(F)ccc1Br.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine?
The InChIKey is YKZVCFKOPWOWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-14(2,10-17-6-7-18-3)9-11-8-12(16)4-5-13(11)15/h4-5,8,17H,6-7,9-10H2,1-3H3.
What are the key properties of 3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine?
3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 62724558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).