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

C17H27NO2 — CID 65352236

IUPACN-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)cc1C)C1COCCO1
InChIInChI=1S/C17H27NO2/c1-5-6-18-17(16-11-19-7-8-20-16)15-10-13(3)12(2)9-14(15)4/h9-10,16-18H,5-8,11H2,1-4H3
InChIKeyIUESNXCXXMPDND-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.07
Rot. Bonds5

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

N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine (PubChem CID 65352236) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
PubChem CID65352236
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)cc1C)C1COCCO1
InChIInChI=1S/C17H27NO2/c1-5-6-18-17(16-11-19-7-8-20-16)15-10-13(3)12(2)9-14(15)4/h9-10,16-18H,5-8,11H2,1-4H3
InChIKeyIUESNXCXXMPDND-UHFFFAOYSA-N
XLogP3.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1,4-dioxan-2-yl-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
CID 105032985
N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 81473205
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-[(2,4-difluoro-5-methylphenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
CID 79725090
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
N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 105044189
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 106764367
N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 79747032
N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine
CID 62805438

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine (CID 65352236) is N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)c(C)cc1C)C1COCCO1.
What is the InChIKey of N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine?
The InChIKey is IUESNXCXXMPDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-6-18-17(16-11-19-7-8-20-16)15-10-13(3)12(2)9-14(15)4/h9-10,16-18H,5-8,11H2,1-4H3.
What are the key properties of N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine?
N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 65352236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).