N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine

C15H23BrFNO — CID 82963030

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNC(C)c1cc(Br)ccc1F
InChIInChI=1S/C15H23BrFNO/c1-11(2)10-19-8-4-7-18-12(3)14-9-13(16)5-6-15(14)17/h5-6,9,11-12,18H,4,7-8,10H2,1-3H3
InChIKeyUVOZBXOKEGFHBM-UHFFFAOYSA-N
MW332.26 g/mol
LogP4.30
Rot. Bonds8

About N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine

N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine (PubChem CID 82963030) has the molecular formula C15H23BrFNO and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
PubChem CID82963030
Molecular FormulaC15H23BrFNO
Molecular Weight332.26 g/mol
Exact Mass331.09
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNC(C)c1cc(Br)ccc1F
InChIInChI=1S/C15H23BrFNO/c1-11(2)10-19-8-4-7-18-12(3)14-9-13(16)5-6-15(14)17/h5-6,9,11-12,18H,4,7-8,10H2,1-3H3
InChIKeyUVOZBXOKEGFHBM-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 54.30
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

Benzenemethanamine, 3-bromo-N-butyl-
CID 457591
N'-[1-(3-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine
CID 170695987
N'-[1-(5-bromo-2-fluorophenyl)ethyl]-N'-ethylethane-1,2-diamine
CID 170696013
N-[1-(3-bromophenyl)propyl]acetamide
CID 2834229
N-[(3-bromophenyl)methyl]-1-pentanamine
CID 1814795
[(5-Bromo-2-fluorophenyl)methyl](prop-2-en-1-yl)amine
CID 28419754
2-{[(5-Bromo-2-fluorophenyl)methyl]amino}ethan-1-ol
CID 43085235
N-[(5-bromo-2-fluorophenyl)methyl]-2-methylpropanamide
CID 45875403
(3-Ethoxypropyl)[(4-fluorophenyl)methyl]amine
CID 4716365
N-(3-bromobenzyl)hexan-1-amine
CID 1814791
N-(3-bromobenzyl)-N-isobutylamine
CID 964815
[(5-Bromo-2-fluorophenyl)methyl](propan-2-yl)amine
CID 20116629

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine (CID 82963030) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine is CC(C)COCCCNC(C)c1cc(Br)ccc1F.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
The InChIKey is UVOZBXOKEGFHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO/c1-11(2)10-19-8-4-7-18-12(3)14-9-13(16)5-6-15(14)17/h5-6,9,11-12,18H,4,7-8,10H2,1-3H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine has a molecular weight of 332.26 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine is sourced from PubChem (CID 82963030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).