aniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane

C27H44N2O2 — CID 160951593

IUPACaniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane
SMILESCCCCCCC(CC)COCC1CO1.CN(C)c1ccccc1.Nc1ccccc1
InChIInChI=1S/C13H26O2.C8H11N.C6H7N/c1-3-5-6-7-8-12(4-2)9-14-10-13-11-15-13;1-9(2)8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h12-13H,3-11H2,1-2H3;3-7H,1-2H3;1-5H,7H2
InChIKeySVVHXMQMVJCHGM-UHFFFAOYSA-N
MW428.66 g/mol
LogP6.42
Rot. Bonds11

About aniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane

aniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane (PubChem CID 160951593) has the molecular formula C27H44N2O2 and a molecular weight of 428.66 g/mol. Its IUPAC name is aniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane.

Molecular Properties

Compound Nameaniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane
PubChem CID160951593
Molecular FormulaC27H44N2O2
Molecular Weight428.66 g/mol
Exact Mass428.34
IUPAC Nameaniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane
SMILESCCCCCCC(CC)COCC1CO1.CN(C)c1ccccc1.Nc1ccccc1
InChIInChI=1S/C13H26O2.C8H11N.C6H7N/c1-3-5-6-7-8-12(4-2)9-14-10-13-11-15-13;1-9(2)8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h12-13H,3-11H2,1-2H3;3-7H,1-2H3;1-5H,7H2
InChIKeySVVHXMQMVJCHGM-UHFFFAOYSA-N
XLogP6.42
TPSA51.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(2R)-2-ethylhexoxy]methyl]oxirane
CID 36688279
2-[2-(oxiran-2-ylmethoxymethyl)heptoxymethyl]oxirane
CID 87215006
aniline;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 158083266
2-[(5-cyclobutyl-2-ethylpentoxy)methyl]oxirane
CID 126510361
2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane
CID 101085223
2-(2-ethylhexadecyl)oxirane
CID 174869726
2-[4-[4-(oxiran-2-ylmethoxy)-1,1-diphenoxybutyl]dodecoxymethyl]oxirane
CID 150000621
carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane
CID 158637776
(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane
CID 124508039
4-[2-(2-ethylhexoxy)ethoxy]aniline
CID 43366167
7-(2-ethylhexoxymethyl)pentadecane
CID 134599291
2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate
CID 67897666

Frequently Asked Questions

What is the IUPAC name of aniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane?
The IUPAC name of aniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane (CID 160951593) is aniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane.
What is the SMILES notation for aniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane?
The canonical SMILES for aniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane is CCCCCCC(CC)COCC1CO1.CN(C)c1ccccc1.Nc1ccccc1.
What is the InChIKey of aniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane?
The InChIKey is SVVHXMQMVJCHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2.C8H11N.C6H7N/c1-3-5-6-7-8-12(4-2)9-14-10-13-11-15-13;1-9(2)8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h12-13H,3-11H2,1-2H3;3-7H,1-2H3;1-5H,7H2.
What are the key properties of aniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane?
aniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane has a molecular weight of 428.66 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;N,N-dimethylaniline;2-(2-ethyloctoxymethyl)oxirane is sourced from PubChem (CID 160951593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).