2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine

C14H21BrFN — CID 55082719

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
SMILESCCNCC(Cc1ccc(Br)cc1F)C(C)C
InChIInChI=1S/C14H21BrFN/c1-4-17-9-12(10(2)3)7-11-5-6-13(15)8-14(11)16/h5-6,8,10,12,17H,4,7,9H2,1-3H3
InChIKeyGPPMZLNLSMCNRE-UHFFFAOYSA-N
MW302.23 g/mol
LogP4.01
Rot. Bonds6

About 2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine

2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine (PubChem CID 55082719) has the molecular formula C14H21BrFN and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
PubChem CID55082719
Molecular FormulaC14H21BrFN
Molecular Weight302.23 g/mol
Exact Mass301.08
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
SMILESCCNCC(Cc1ccc(Br)cc1F)C(C)C
InChIInChI=1S/C14H21BrFN/c1-4-17-9-12(10(2)3)7-11-5-6-13(15)8-14(11)16/h5-6,8,10,12,17H,4,7,9H2,1-3H3
InChIKeyGPPMZLNLSMCNRE-UHFFFAOYSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-bromo-2-fluorophenyl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 81015367
N-ethyl-2-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine
CID 114348792
3-[(4-bromo-2-fluorophenyl)methyl]pentan-2-amine
CID 61000121
2-[(2,3-difluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
CID 62528560
2-[(3-bromophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
CID 62528161
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
1-(4-bromo-2-fluorophenyl)-3-ethylpentan-2-ol
CID 65148579
1-(4-bromo-2-fluorophenyl)-N-propylpropan-2-amine
CID 62601740
3-[(4-bromo-2-fluorophenyl)methyl]-N,4-dimethylpentan-2-amine
CID 62914728
2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 63498493
2-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-N-ethylpropan-1-amine
CID 114858847
(2S)-1-(4-bromo-2-fluorophenyl)butan-2-ol
CID 94505320

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine (CID 55082719) is 2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine is CCNCC(Cc1ccc(Br)cc1F)C(C)C.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine?
The InChIKey is GPPMZLNLSMCNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN/c1-4-17-9-12(10(2)3)7-11-5-6-13(15)8-14(11)16/h5-6,8,10,12,17H,4,7,9H2,1-3H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine?
2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine has a molecular weight of 302.23 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine is sourced from PubChem (CID 55082719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).