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

C14H21BrFNO — CID 43242879

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNCc1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO/c1-11(2)10-18-7-3-6-17-9-12-4-5-13(15)8-14(12)16/h4-5,8,11,17H,3,6-7,9-10H2,1-2H3
InChIKeyYJOCCWBTXIHVIG-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.74
Rot. Bonds8

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

N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine (PubChem CID 43242879) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
PubChem CID43242879
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNCc1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFNO/c1-11(2)10-18-7-3-6-17-9-12-4-5-13(15)8-14(12)16/h4-5,8,11,17H,3,6-7,9-10H2,1-2H3
InChIKeyYJOCCWBTXIHVIG-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
N-[(2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681841
N-[(4-fluoro-2-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 62134218
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681813
N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733054
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904757
N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115732113
5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451652
N-[(2,4-difluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726567
N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049646
N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 113222725

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine (CID 43242879) is N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine is CC(C)COCCCNCc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The InChIKey is YJOCCWBTXIHVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-11(2)10-18-7-3-6-17-9-12-4-5-13(15)8-14(12)16/h4-5,8,11,17H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine is sourced from PubChem (CID 43242879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).