2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine

C16H25BrFN — CID 83160212

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(C)(Cc1cc(F)cc(Br)c1)C(C)C
InChIInChI=1S/C16H25BrFN/c1-5-6-19-11-16(4,12(2)3)10-13-7-14(17)9-15(18)8-13/h7-9,12,19H,5-6,10-11H2,1-4H3
InChIKeyZIBNHJRMWYFIAN-UHFFFAOYSA-N
MW330.29 g/mol
LogP4.79
Rot. Bonds7

About 2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine

2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine (PubChem CID 83160212) has the molecular formula C16H25BrFN and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
PubChem CID83160212
Molecular FormulaC16H25BrFN
Molecular Weight330.29 g/mol
Exact Mass329.12
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(C)(Cc1cc(F)cc(Br)c1)C(C)C
InChIInChI=1S/C16H25BrFN/c1-5-6-19-11-16(4,12(2)3)10-13-7-14(17)9-15(18)8-13/h7-9,12,19H,5-6,10-11H2,1-4H3
InChIKeyZIBNHJRMWYFIAN-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethylbutyl]cyclopropanamine
CID 83150975
2-[(3-bromo-5-fluorophenyl)methyl]-2-ethyl-N-propylhexan-1-amine
CID 79697364
5-(3-bromo-5-fluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 79712186
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
1-(3-bromo-5-fluorophenyl)-2,3-dimethylbutan-2-amine
CID 79702565
2-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-N-propan-2-ylbutan-1-amine
CID 79709505
2-(2,3-dihydro-1H-inden-5-ylmethyl)-2,3-dimethyl-N-propylbutan-1-amine
CID 83159671
4-(3-bromo-5-fluorophenyl)-N-propylbutan-1-amine
CID 79709608
2-[(5-bromo-2-pyridinyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 104810948
1-(3-bromo-5-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 79711078
1-(3-bromo-5-fluorophenyl)-2-methylpentan-2-amine
CID 79711391
1-(3-bromo-5-fluorophenyl)-2-methylbutan-2-amine
CID 79702455

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine (CID 83160212) is 2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine is CCCNCC(C)(Cc1cc(F)cc(Br)c1)C(C)C.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is ZIBNHJRMWYFIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFN/c1-5-6-19-11-16(4,12(2)3)10-13-7-14(17)9-15(18)8-13/h7-9,12,19H,5-6,10-11H2,1-4H3.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine?
2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 330.29 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 83160212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).