N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine

C17H27NO3 — CID 105032985

IUPACN-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(OC)cc1C)C1COCCO1
InChIInChI=1S/C17H27NO3/c1-5-6-18-17(16-11-20-7-8-21-16)14-9-13(3)15(19-4)10-12(14)2/h9-10,16-18H,5-8,11H2,1-4H3
InChIKeyGXKDJSQBXPIVDJ-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.77
Rot. Bonds6

About N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine

N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine (PubChem CID 105032985) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
PubChem CID105032985
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC NameN-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(OC)cc1C)C1COCCO1
InChIInChI=1S/C17H27NO3/c1-5-6-18-17(16-11-20-7-8-21-16)14-9-13(3)15(19-4)10-12(14)2/h9-10,16-18H,5-8,11H2,1-4H3
InChIKeyGXKDJSQBXPIVDJ-UHFFFAOYSA-N
XLogP2.77
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 65352236
N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 81473205
N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
CID 65352285
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-[1,4-dioxan-2-yl-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 55120194
1-(1,4-dioxan-2-yl)-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 62800276
N-[(2,4-difluoro-5-methylphenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
CID 79725090
N-[(3-methoxy-4-methylphenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 115856489
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-[(2,6-difluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 65352954

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine (CID 105032985) is N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)c(OC)cc1C)C1COCCO1.
What is the InChIKey of N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is GXKDJSQBXPIVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-6-18-17(16-11-20-7-8-21-16)14-9-13(3)15(19-4)10-12(14)2/h9-10,16-18H,5-8,11H2,1-4H3.
What are the key properties of N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine?
N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 293.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 105032985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).