N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine

C15H23BrFNO — CID 102613420

IUPACN-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine
SMILESCC(C)OCCCCNC(C)c1ccc(Br)cc1F
InChIInChI=1S/C15H23BrFNO/c1-11(2)19-9-5-4-8-18-12(3)14-7-6-13(16)10-15(14)17/h6-7,10-12,18H,4-5,8-9H2,1-3H3
InChIKeyMVEIJWHPPWSQLY-UHFFFAOYSA-N
MW332.26 g/mol
LogP4.44
Rot. Bonds8

About N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine

N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine (PubChem CID 102613420) has the molecular formula C15H23BrFNO and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine
PubChem CID102613420
Molecular FormulaC15H23BrFNO
Molecular Weight332.26 g/mol
Exact Mass331.09
IUPAC NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine
SMILESCC(C)OCCCCNC(C)c1ccc(Br)cc1F
InChIInChI=1S/C15H23BrFNO/c1-11(2)19-9-5-4-8-18-12(3)14-7-6-13(16)10-15(14)17/h6-7,10-12,18H,4-5,8-9H2,1-3H3
InChIKeyMVEIJWHPPWSQLY-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
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-[1-(4-bromo-2-fluorophenyl)ethyl]decan-1-amine
CID 82963081
N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine
CID 82963535
N-[1-(4-bromo-2-fluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 82964773
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylbutan-1-amine
CID 82961496
5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol
CID 102613092
N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 103775939
4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 104919595
4-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-ol
CID 82964342
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 82963086
3-[1-(4-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963032
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,2-difluoroethanamine
CID 82964200
1-(4-bromo-2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]ethanamine
CID 82964700

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine?
The IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine (CID 102613420) is N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine?
The canonical SMILES for N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine is CC(C)OCCCCNC(C)c1ccc(Br)cc1F.
What is the InChIKey of N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine?
The InChIKey is MVEIJWHPPWSQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO/c1-11(2)19-9-5-4-8-18-12(3)14-7-6-13(16)10-15(14)17/h6-7,10-12,18H,4-5,8-9H2,1-3H3.
What are the key properties of N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine?
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine has a molecular weight of 332.26 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine is sourced from PubChem (CID 102613420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).