2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine

C16H23BrFN — CID 102641463

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine
SMILESC=CC(C)(CNCC(C)C)Cc1ccc(Br)cc1F
InChIInChI=1S/C16H23BrFN/c1-5-16(4,11-19-10-12(2)3)9-13-6-7-14(17)8-15(13)18/h5-8,12,19H,1,9-11H2,2-4H3
InChIKeyPLJROPAIHPOACQ-UHFFFAOYSA-N
MW328.27 g/mol
LogP4.57
Rot. Bonds7

About 2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine

2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine (PubChem CID 102641463) has the molecular formula C16H23BrFN and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine
PubChem CID102641463
Molecular FormulaC16H23BrFN
Molecular Weight328.27 g/mol
Exact Mass327.10
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine
SMILESC=CC(C)(CNCC(C)C)Cc1ccc(Br)cc1F
InChIInChI=1S/C16H23BrFN/c1-5-16(4,11-19-10-12(2)3)9-13-6-7-14(17)8-15(13)18/h5-8,12,19H,1,9-11H2,2-4H3
InChIKeyPLJROPAIHPOACQ-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)pentan-1-amine
CID 63508741
2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640578
3-(4-bromo-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 62726356
2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 63498493
2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine
CID 83149989
1-(4-bromo-2-fluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 66040311
2-methyl-N-(2-methylpropyl)-2-(thiophen-2-ylmethyl)but-3-en-1-amine
CID 102641460
4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene
CID 64718322
1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62600037
3-(2-fluorophenyl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 62723351
5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 111467997
1-(2,4-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66001676

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine (CID 102641463) is 2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine is C=CC(C)(CNCC(C)C)Cc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine?
The InChIKey is PLJROPAIHPOACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN/c1-5-16(4,11-19-10-12(2)3)9-13-6-7-14(17)8-15(13)18/h5-8,12,19H,1,9-11H2,2-4H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine?
2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine has a molecular weight of 328.27 g/mol, XLogP of 4.57, 7 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]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine is sourced from PubChem (CID 102641463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).