1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine

C15H23NO — CID 112615496

IUPAC1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine
SMILESC=CCCOc1c(C)cccc1CC(N)CC
InChIInChI=1S/C15H23NO/c1-4-6-10-17-15-12(3)8-7-9-13(15)11-14(16)5-2/h4,7-9,14H,1,5-6,10-11,16H2,2-3H3
InChIKeyVPXWDFJIRSHQLP-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.23
Rot. Bonds7

About 1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine

1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine (PubChem CID 112615496) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine
PubChem CID112615496
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine
SMILESC=CCCOc1c(C)cccc1CC(N)CC
InChIInChI=1S/C15H23NO/c1-4-6-10-17-15-12(3)8-7-9-13(15)11-14(16)5-2/h4,7-9,14H,1,5-6,10-11,16H2,2-3H3
InChIKeyVPXWDFJIRSHQLP-UHFFFAOYSA-N
XLogP3.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine
CID 114526345
1-[2-(2-ethylbutoxy)-3-methylphenyl]butan-2-amine
CID 112615535
1-[2-[(2-fluorophenyl)methoxy]-3-methylphenyl]butan-2-amine
CID 115958198
1-[3-methyl-2-(2-pyridin-3-ylethoxy)phenyl]butan-2-amine
CID 115958169
1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine
CID 107009957
1-[2-[(3-bromophenyl)methoxy]-3-methylphenyl]butan-2-amine
CID 115958219
1-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]butan-2-amine
CID 115958215
1-(3-methyl-2-pentoxyphenyl)propan-2-amine
CID 112615361
1-(3-bromo-2-propoxyphenyl)butan-2-amine
CID 61392389
1-[2-[(5-bromo-2-pyridinyl)methoxy]-3-methylphenyl]butan-2-amine
CID 104808041
1-[3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-amine
CID 115958268
ethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate
CID 115958262

Frequently Asked Questions

What is the IUPAC name of 1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine?
The IUPAC name of 1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine (CID 112615496) is 1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine is C=CCCOc1c(C)cccc1CC(N)CC.
What is the InChIKey of 1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine?
The InChIKey is VPXWDFJIRSHQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-4-6-10-17-15-12(3)8-7-9-13(15)11-14(16)5-2/h4,7-9,14H,1,5-6,10-11,16H2,2-3H3.
What are the key properties of 1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine?
1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine has a molecular weight of 233.35 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine is sourced from PubChem (CID 112615496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).