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

C15H23BrFNO — CID 43770128

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFNO/c1-11(2)10-19-8-4-7-18-12(3)13-5-6-15(17)14(16)9-13/h5-6,9,11-12,18H,4,7-8,10H2,1-3H3
InChIKeyCGPGNRVJPKFYOF-UHFFFAOYSA-N
MW332.26 g/mol
LogP4.30
Rot. Bonds8

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

N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine (PubChem CID 43770128) has the molecular formula C15H23BrFNO and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
PubChem CID43770128
Molecular FormulaC15H23BrFNO
Molecular Weight332.26 g/mol
Exact Mass331.09
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFNO/c1-11(2)10-19-8-4-7-18-12(3)13-5-6-15(17)14(16)9-13/h5-6,9,11-12,18H,4,7-8,10H2,1-3H3
InChIKeyCGPGNRVJPKFYOF-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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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine (CID 43770128) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine is CC(C)COCCCNC(C)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
The InChIKey is CGPGNRVJPKFYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO/c1-11(2)10-19-8-4-7-18-12(3)13-5-6-15(17)14(16)9-13/h5-6,9,11-12,18H,4,7-8,10H2,1-3H3.
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine?
N-[1-(3-bromo-4-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-(3-bromo-4-fluorophenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine is sourced from PubChem (CID 43770128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).