N-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine

C15H21BrFN — CID 55082964

IUPACN-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine
SMILESCC(C)C(CNC1CC1)Cc1ccc(Br)cc1F
InChIInChI=1S/C15H21BrFN/c1-10(2)12(9-18-14-5-6-14)7-11-3-4-13(16)8-15(11)17/h3-4,8,10,12,14,18H,5-7,9H2,1-2H3
InChIKeyKUJKYKVHVLQOCW-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.15
Rot. Bonds6

About N-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine

N-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine (PubChem CID 55082964) has the molecular formula C15H21BrFN and a molecular weight of 314.24 g/mol. Its IUPAC name is N-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine
PubChem CID55082964
Molecular FormulaC15H21BrFN
Molecular Weight314.24 g/mol
Exact Mass313.08
IUPAC NameN-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine
SMILESCC(C)C(CNC1CC1)Cc1ccc(Br)cc1F
InChIInChI=1S/C15H21BrFN/c1-10(2)12(9-18-14-5-6-14)7-11-3-4-13(16)8-15(11)17/h3-4,8,10,12,14,18H,5-7,9H2,1-2H3
InChIKeyKUJKYKVHVLQOCW-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine?
The IUPAC name of N-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine (CID 55082964) is N-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine?
The canonical SMILES for N-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine is CC(C)C(CNC1CC1)Cc1ccc(Br)cc1F.
What is the InChIKey of N-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine?
The InChIKey is KUJKYKVHVLQOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN/c1-10(2)12(9-18-14-5-6-14)7-11-3-4-13(16)8-15(11)17/h3-4,8,10,12,14,18H,5-7,9H2,1-2H3.
What are the key properties of N-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine?
N-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine has a molecular weight of 314.24 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutyl]cyclopropanamine is sourced from PubChem (CID 55082964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).