N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine

C14H19BrFNO2 — CID 79747032

IUPACN-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(Br)c1)C1COCCO1
InChIInChI=1S/C14H19BrFNO2/c1-2-5-17-14(13-9-18-6-7-19-13)10-3-4-12(16)11(15)8-10/h3-4,8,13-14,17H,2,5-7,9H2,1H3
InChIKeyWJLHHABGAPJRQV-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.04
Rot. Bonds5

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

N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine (PubChem CID 79747032) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
PubChem CID79747032
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC NameN-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(Br)c1)C1COCCO1
InChIInChI=1S/C14H19BrFNO2/c1-2-5-17-14(13-9-18-6-7-19-13)10-3-4-12(16)11(15)8-10/h3-4,8,13-14,17H,2,5-7,9H2,1H3
InChIKeyWJLHHABGAPJRQV-UHFFFAOYSA-N
XLogP3.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1,4-dioxan-2-yl-(3-methylphenyl)methyl]propan-1-amine
CID 65352691
N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 115867535
N-[(2,6-difluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 65352954
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 106764367
N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine
CID 62805438
N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 62805613
N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 81473205
N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 79747033
N-[1,4-dioxan-2-yl(quinolin-7-yl)methyl]propan-1-amine
CID 114286917
N-[(3,4-difluorophenyl)-(oxan-2-yl)methyl]propan-1-amine
CID 62213882
N-[(4-chlorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
CID 62798500
2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine
CID 65352587

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine (CID 79747032) is N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(F)c(Br)c1)C1COCCO1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The InChIKey is WJLHHABGAPJRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-2-5-17-14(13-9-18-6-7-19-13)10-3-4-12(16)11(15)8-10/h3-4,8,13-14,17H,2,5-7,9H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine has a molecular weight of 332.21 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 79747032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).