N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine

C14H21BrFNO — CID 80672187

IUPACN-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine
SMILESCCCCN(CCBr)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C14H21BrFNO/c1-3-4-8-17(9-7-15)11-12-5-6-14(18-2)13(16)10-12/h5-6,10H,3-4,7-9,11H2,1-2H3
InChIKeyPLGFDZMZPVEMNL-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.83
Rot. Bonds8

About N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine

N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine (PubChem CID 80672187) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine
PubChem CID80672187
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC NameN-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine
SMILESCCCCN(CCBr)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C14H21BrFNO/c1-3-4-8-17(9-7-15)11-12-5-6-14(18-2)13(16)10-12/h5-6,10H,3-4,7-9,11H2,1-2H3
InChIKeyPLGFDZMZPVEMNL-UHFFFAOYSA-N
XLogP3.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43154838
N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 80680489
N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine
CID 80672511
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389227
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylbutan-1-amine
CID 60688736
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43458882
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
CID 141000405
2-[(3-fluoro-4-methoxyphenyl)methyl-propylamino]-N-propylacetamide
CID 87015047
N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389228
N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43235528
2-[(3-bromo-4-methoxyphenyl)methyl-butylamino]acetamide
CID 54942215

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine (CID 80672187) is N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine is CCCCN(CCBr)Cc1ccc(OC)c(F)c1.
What is the InChIKey of N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine?
The InChIKey is PLGFDZMZPVEMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-3-4-8-17(9-7-15)11-12-5-6-14(18-2)13(16)10-12/h5-6,10H,3-4,7-9,11H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine?
N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 80672187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).