2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine

C17H27BrFN — CID 79708857

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
SMILESCC(C)CNCC(Cc1cc(F)cc(Br)c1)CC(C)C
InChIInChI=1S/C17H27BrFN/c1-12(2)5-15(11-20-10-13(3)4)6-14-7-16(18)9-17(19)8-14/h7-9,12-13,15,20H,5-6,10-11H2,1-4H3
InChIKeyAFKKLDPBIYMWKX-UHFFFAOYSA-N
MW344.31 g/mol
LogP5.04
Rot. Bonds8

About 2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine

2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine (PubChem CID 79708857) has the molecular formula C17H27BrFN and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
PubChem CID79708857
Molecular FormulaC17H27BrFN
Molecular Weight344.31 g/mol
Exact Mass343.13
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
SMILESCC(C)CNCC(Cc1cc(F)cc(Br)c1)CC(C)C
InChIInChI=1S/C17H27BrFN/c1-12(2)5-15(11-20-10-13(3)4)6-14-7-16(18)9-17(19)8-14/h7-9,12-13,15,20H,5-6,10-11H2,1-4H3
InChIKeyAFKKLDPBIYMWKX-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.31
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine
CID 79708447
4-(3-bromo-5-fluorophenyl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81017251
N-[2-[(3-bromo-5-fluorophenyl)methyl]-4-methylpentyl]cyclopropanamine
CID 79708694
2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
CID 105408024
2-[(3-bromo-5-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 79708448
2-[(3-bromo-5-fluorophenyl)methyl]-N-ethylpentan-1-amine
CID 79708937
N-[3-(3-bromo-5-fluorophenyl)propyl]-2-methylpropan-1-amine
CID 79709252
2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 63498493
1-(3-bromo-5-fluorophenyl)-4-methyl-N-propylpentan-2-amine
CID 79709200
N-[[1-[(3-bromo-5-fluorophenyl)methyl]cyclopropyl]methyl]-2-methylpropan-1-amine
CID 79709667
2-[(3,5-difluorophenyl)methyl]-4-methylpentan-1-ol
CID 105410776
N-[[1-[(3-bromo-5-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine
CID 79697362

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine (CID 79708857) is 2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine is CC(C)CNCC(Cc1cc(F)cc(Br)c1)CC(C)C.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine?
The InChIKey is AFKKLDPBIYMWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrFN/c1-12(2)5-15(11-20-10-13(3)4)6-14-7-16(18)9-17(19)8-14/h7-9,12-13,15,20H,5-6,10-11H2,1-4H3.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine?
2-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine has a molecular weight of 344.31 g/mol, XLogP of 5.04, 8 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]-4-methyl-N-(2-methylpropyl)pentan-1-amine is sourced from PubChem (CID 79708857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).