2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine

C15H23BrFN — CID 55197357

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine
SMILESCCCNCC(CCC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFN/c1-3-5-13(11-18-8-4-2)9-12-6-7-15(17)14(16)10-12/h6-7,10,13,18H,3-5,8-9,11H2,1-2H3
InChIKeySXUGYNPTRWDKAM-UHFFFAOYSA-N
MW316.26 g/mol
LogP4.55
Rot. Bonds8

About 2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine

2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine (PubChem CID 55197357) has the molecular formula C15H23BrFN and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine
PubChem CID55197357
Molecular FormulaC15H23BrFN
Molecular Weight316.26 g/mol
Exact Mass315.10
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine
SMILESCCCNCC(CCC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFN/c1-3-5-13(11-18-8-4-2)9-12-6-7-15(17)14(16)10-12/h6-7,10,13,18H,3-5,8-9,11H2,1-2H3
InChIKeySXUGYNPTRWDKAM-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 54.55
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

2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine
CID 63523291
2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine
CID 63497107
2-[(3,4-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
CID 82930933
2-(3-bromo-4-fluorophenoxy)-N-propylpentan-1-amine
CID 83234665
2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine
CID 62531151
2-[(4-chloro-3-fluorophenyl)methyl]-N-ethylpentan-1-amine
CID 107897120
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
CID 103040989
4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 81022999
N-[2-(3-bromo-4-fluorophenyl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414506
2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine
CID 63521929
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
N-[[1-[(3-bromo-4-fluorophenyl)methyl]cyclopropyl]methyl]propan-1-amine
CID 66024671

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine (CID 55197357) is 2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine is CCCNCC(CCC)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine?
The InChIKey is SXUGYNPTRWDKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN/c1-3-5-13(11-18-8-4-2)9-12-6-7-15(17)14(16)10-12/h6-7,10,13,18H,3-5,8-9,11H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine?
2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine has a molecular weight of 316.26 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine is sourced from PubChem (CID 55197357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).