N-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine

C15H23NO2 — CID 112610273

IUPACN-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
SMILESC/C=C/COc1c(C)cccc1CNCCOC
InChIInChI=1S/C15H23NO2/c1-4-5-10-18-15-13(2)7-6-8-14(15)12-16-9-11-17-3/h4-8,16H,9-12H2,1-3H3/b5-4+
InChIKeyQEBBRSJOGHBSCL-SNAWJCMRSA-N
MW249.35 g/mol
LogP2.69
Rot. Bonds8

About N-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine

N-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine (PubChem CID 112610273) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is N-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
PubChem CID112610273
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC NameN-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
SMILESC/C=C/COc1c(C)cccc1CNCCOC
InChIInChI=1S/C15H23NO2/c1-4-5-10-18-15-13(2)7-6-8-14(15)12-16-9-11-17-3/h4-8,16H,9-12H2,1-3H3/b5-4+
InChIKeyQEBBRSJOGHBSCL-SNAWJCMRSA-N
XLogP2.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[3-methyl-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
CID 114471739
2-methoxy-N-[(3-methyl-2-phenylmethoxyphenyl)methyl]ethanamine
CID 112610278
2-methoxy-N-[[3-methyl-2-(2-methylsulfanylethoxy)phenyl]methyl]ethanamine
CID 113473481
N-[[2-(2-cyclopropylethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 112610300
N'-[(2,3-dimethylphenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405496
2-methoxy-N-[[3-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]ethanamine
CID 115954443
2-methoxy-N-[[3-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]ethanamine
CID 107041629
2-methoxy-N-(quinolin-5-ylmethyl)ethanamine
CID 62543986
N-[[2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 112610263
methyl 3-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 112609166
N-[(3-chloro-2-methoxyphenyl)methyl]-2-methoxyethanamine
CID 112610577
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295657

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine (CID 112610273) is N-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine is C/C=C/COc1c(C)cccc1CNCCOC.
What is the InChIKey of N-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine?
The InChIKey is QEBBRSJOGHBSCL-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-5-10-18-15-13(2)7-6-8-14(15)12-16-9-11-17-3/h4-8,16H,9-12H2,1-3H3/b5-4+.
What are the key properties of N-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine?
N-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine has a molecular weight of 249.35 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(E)-but-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 112610273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).