3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine

C18H28N2O3 — CID 161425468

IUPAC3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine
SMILESC/C=C/COc1cc(C)c(OCCCNCC=NOC)c(C)c1
InChIInChI=1S/C18H28N2O3/c1-5-6-11-22-17-13-15(2)18(16(3)14-17)23-12-7-8-19-9-10-20-21-4/h5-6,10,13-14,19H,7-9,11-12H2,1-4H3/b6-5+,20-10?
InChIKeyNAULHQSFVKDUSU-YWGJVFGLSA-N
MW320.43 g/mol
LogP3.25
Rot. Bonds11

About 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine

3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine (PubChem CID 161425468) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine
PubChem CID161425468
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine
SMILESC/C=C/COc1cc(C)c(OCCCNCC=NOC)c(C)c1
InChIInChI=1S/C18H28N2O3/c1-5-6-11-22-17-13-15(2)18(16(3)14-17)23-12-7-8-19-9-10-20-21-4/h5-6,10,13-14,19H,7-9,11-12H2,1-4H3/b6-5+,20-10?
InChIKeyNAULHQSFVKDUSU-YWGJVFGLSA-N
XLogP3.25
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-methoxypropan-1-imine
CID 59877744
(E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine
CID 23379484
6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminopropyl)hexan-1-amine
CID 90730400
4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)butan-1-amine
CID 158008725
(Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine
CID 59905196
2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine
CID 160879801
(E)-3-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]phenyl]-N-methoxypropan-1-imine
CID 22963143
6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyiminobutyl]hexan-1-amine
CID 59905133
2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine
CID 160958113
(E)-1-[2-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]pyrimidin-5-yl]-N-methoxymethanimine
CID 22962408
N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine
CID 158394086
(E)-2-[[4-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octyl]phenyl]methoxy]-N-methoxyethanimine
CID 23379545

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine?
The IUPAC name of 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine (CID 161425468) is 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine.
What is the SMILES notation for 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine?
The canonical SMILES for 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine is C/C=C/COc1cc(C)c(OCCCNCC=NOC)c(C)c1.
What is the InChIKey of 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine?
The InChIKey is NAULHQSFVKDUSU-YWGJVFGLSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-6-11-22-17-13-15(2)18(16(3)14-17)23-12-7-8-19-9-10-20-21-4/h5-6,10,13-14,19H,7-9,11-12H2,1-4H3/b6-5+,20-10?.
What are the key properties of 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine?
3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine has a molecular weight of 320.43 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine is sourced from PubChem (CID 161425468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).