N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine

C16H25NO3 — CID 138807106

IUPACN-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine
SMILESCN(CCCOc1ccccc1)CCC1COCCO1
InChIInChI=1S/C16H25NO3/c1-17(10-8-16-14-18-12-13-20-16)9-5-11-19-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3
InChIKeyISHHZUVHWANJDA-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.19
Rot. Bonds8

About N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine

N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine (PubChem CID 138807106) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine
PubChem CID138807106
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine
SMILESCN(CCCOc1ccccc1)CCC1COCCO1
InChIInChI=1S/C16H25NO3/c1-17(10-8-16-14-18-12-13-20-16)9-5-11-19-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3
InChIKeyISHHZUVHWANJDA-UHFFFAOYSA-N
XLogP2.19
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenoxypropyl)oxirane
CID 23468414
3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine
CID 87013054
2-(3-phenylpropyl)-1,4-dioxane
CID 100963956
N-benzyl-N-methyl-2-[(2R)-oxiran-2-yl]ethanamine;N-benzyl-N-methyl-2-[(2S)-oxiran-2-yl]ethanamine
CID 161280376
N-methyl-N-(3-phenoxypropyl)-3-(2,3,4,7-tetrahydro-1H-inden-1-yl)propan-1-amine
CID 54327531
2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 138809605
N-ethyl-N-methyl-3-[4-(oxan-4-yl)phenoxy]propan-1-amine
CID 141125876
3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
CID 11823669
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
2-benzyl-1,4-dioxane
CID 12910406
1-[(2R)-1,4-dioxan-2-yl]-N-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]methanamine
CID 99931473
2-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]-1,4-dioxane
CID 166266733

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine?
The IUPAC name of N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine (CID 138807106) is N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine?
The canonical SMILES for N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine is CN(CCCOc1ccccc1)CCC1COCCO1.
What is the InChIKey of N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine?
The InChIKey is ISHHZUVHWANJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-17(10-8-16-14-18-12-13-20-16)9-5-11-19-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3.
What are the key properties of N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine?
N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-dioxan-2-yl)ethyl]-N-methyl-3-phenoxypropan-1-amine is sourced from PubChem (CID 138807106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).