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

C17H27NO3 — CID 65352285

IUPACN-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(C)ccc1OC)C1COCCO1
InChIInChI=1S/C17H27NO3/c1-4-7-18-15(17-12-20-8-9-21-17)11-14-10-13(2)5-6-16(14)19-3/h5-6,10,15,17-18H,4,7-9,11-12H2,1-3H3
InChIKeyCTQGXDJQIOWMON-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.33
Rot. Bonds7

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

N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine (PubChem CID 65352285) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
PubChem CID65352285
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC NameN-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(C)ccc1OC)C1COCCO1
InChIInChI=1S/C17H27NO3/c1-4-7-18-15(17-12-20-8-9-21-17)11-14-10-13(2)5-6-16(14)19-3/h5-6,10,15,17-18H,4,7-9,11-12H2,1-3H3
InChIKeyCTQGXDJQIOWMON-UHFFFAOYSA-N
XLogP2.33
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352752
N-[1-cyclobutyl-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
CID 64984134
1-(1,4-dioxan-2-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine
CID 65352738
N-[2-(2,4-difluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65353005
2-(5-chloro-2-methoxyphenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
CID 65352823
N-[2-(2-methoxy-5-methylphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105118116
N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352843
N-[2-(2-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352793
N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
CID 105032985
1-(2-methoxy-5-methylphenyl)-3-methyl-N-propylbutan-2-amine
CID 55042038
1-(2-methoxy-5-methylphenyl)-3-methylsulfanyl-N-propylpropan-2-amine
CID 62693208
N-[2-(5-bromo-2-methoxyphenyl)-1-(oxan-3-yl)ethyl]propan-1-amine
CID 65333922

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine (CID 65352285) is N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine is CCCNC(Cc1cc(C)ccc1OC)C1COCCO1.
What is the InChIKey of N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine?
The InChIKey is CTQGXDJQIOWMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-7-18-15(17-12-20-8-9-21-17)11-14-10-13(2)5-6-16(14)19-3/h5-6,10,15,17-18H,4,7-9,11-12H2,1-3H3.
What are the key properties of N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine?
N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine has a molecular weight of 293.41 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 65352285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).