N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine

C15H21F2NO2 — CID 115867535

IUPACN-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)ccc(C)c1F)C1COCCO1
InChIInChI=1S/C15H21F2NO2/c1-3-6-18-15(12-9-19-7-8-20-12)13-11(16)5-4-10(2)14(13)17/h4-5,12,15,18H,3,6-9H2,1-2H3
InChIKeyXVQSGGOVUPDADR-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.73
Rot. Bonds5

About N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine

N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine (PubChem CID 115867535) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
PubChem CID115867535
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC NameN-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)ccc(C)c1F)C1COCCO1
InChIInChI=1S/C15H21F2NO2/c1-3-6-18-15(12-9-19-7-8-20-12)13-11(16)5-4-10(2)14(13)17/h4-5,12,15,18H,3,6-9H2,1-2H3
InChIKeyXVQSGGOVUPDADR-UHFFFAOYSA-N
XLogP2.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,6-difluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 65352954
N-[(2,6-difluoro-3-methylphenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 82822964
N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 79747032
N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 65352236
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 106764367
N-[1,4-dioxan-2-yl-(3-methylphenyl)methyl]propan-1-amine
CID 65352691
N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 81473205
N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
CID 105032985
N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 62805613
N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 105045384
N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 105044189
N-[(2,4-difluoro-5-methylphenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
CID 79725090

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine (CID 115867535) is N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine is CCCNC(c1c(F)ccc(C)c1F)C1COCCO1.
What is the InChIKey of N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The InChIKey is XVQSGGOVUPDADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-3-6-18-15(12-9-19-7-8-20-12)13-11(16)5-4-10(2)14(13)17/h4-5,12,15,18H,3,6-9H2,1-2H3.
What are the key properties of N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine has a molecular weight of 285.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 115867535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).