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

C17H27BrFN — CID 63498493

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
SMILESCC(C)CNCC(Cc1ccc(Br)cc1F)CC(C)C
InChIInChI=1S/C17H27BrFN/c1-12(2)7-14(11-20-10-13(3)4)8-15-5-6-16(18)9-17(15)19/h5-6,9,12-14,20H,7-8,10-11H2,1-4H3
InChIKeyONEBOARYJVMTGS-UHFFFAOYSA-N
MW344.31 g/mol
LogP5.04
Rot. Bonds8

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

2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine (PubChem CID 63498493) has the molecular formula C17H27BrFN and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
PubChem CID63498493
Molecular FormulaC17H27BrFN
Molecular Weight344.31 g/mol
Exact Mass343.13
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
SMILESCC(C)CNCC(Cc1ccc(Br)cc1F)CC(C)C
InChIInChI=1S/C17H27BrFN/c1-12(2)7-14(11-20-10-13(3)4)8-15-5-6-16(18)9-17(15)19/h5-6,9,12-14,20H,7-8,10-11H2,1-4H3
InChIKeyONEBOARYJVMTGS-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]-4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 79708857
4-(4-bromo-2-fluorophenyl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 81015367
N-[2-[(5-bromo-2-fluorophenyl)methyl]-4-methylpentyl]cyclopropanamine
CID 63497972
2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
CID 55082719
2-[(5-bromo-2-fluorophenyl)methyl]-4-methylpentan-1-ol
CID 66059383
4-methyl-2-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pentan-1-amine
CID 63498334
1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62600037
2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine
CID 102641463
2-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-(2-methylpropyl)pentan-1-amine
CID 63508741
4-(5-bromo-2-fluorophenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 64666270
1-(4-bromo-2-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 62694239
1-(4-bromo-2-fluorophenyl)-N-propylpropan-2-amine
CID 62601740

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine (CID 63498493) is 2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine is CC(C)CNCC(Cc1ccc(Br)cc1F)CC(C)C.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine?
The InChIKey is ONEBOARYJVMTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrFN/c1-12(2)7-14(11-20-10-13(3)4)8-15-5-6-16(18)9-17(15)19/h5-6,9,12-14,20H,7-8,10-11H2,1-4H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine?
2-[(4-bromo-2-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-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine is sourced from PubChem (CID 63498493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).