1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine

C16H25NO3 — CID 65167177

IUPAC1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine
SMILESCOc1ccc(C(N)CCCC2CCCO2)cc1OC
InChIInChI=1S/C16H25NO3/c1-18-15-9-8-12(11-16(15)19-2)14(17)7-3-5-13-6-4-10-20-13/h8-9,11,13-14H,3-7,10,17H2,1-2H3
InChIKeyVNSQMGJAUYRIAS-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.05
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine

1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine (PubChem CID 65167177) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine
PubChem CID65167177
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine
SMILESCOc1ccc(C(N)CCCC2CCCO2)cc1OC
InChIInChI=1S/C16H25NO3/c1-18-15-9-8-12(11-16(15)19-2)14(17)7-3-5-13-6-4-10-20-13/h8-9,11,13-14H,3-7,10,17H2,1-2H3
InChIKeyVNSQMGJAUYRIAS-UHFFFAOYSA-N
XLogP3.05
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxy-5-methylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 104993086
1-(4-methylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65166872
1-(3,4-dimethoxyphenyl)-2-(oxan-2-ylmethoxy)ethanamine
CID 43184510
1-(4-tert-butylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 104993395
(1R)-1-[3-methoxy-4-[3-(oxolan-2-yl)propoxy]phenyl]ethanol
CID 65162787
[1-(4-fluoro-3-methoxyphenyl)-4-(oxolan-2-yl)butyl]hydrazine
CID 105314077
1-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 61039102
1-(3,4-dimethoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 62606269
1-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 16790426
1-(4-chloro-3-fluorophenyl)-4-(oxolan-2-yl)butan-1-amine
CID 107993675
1-[3-(difluoromethoxy)phenyl]-4-(oxolan-2-yl)butan-1-amine
CID 104993455
3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 65160952

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine (CID 65167177) is 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine is COc1ccc(C(N)CCCC2CCCO2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine?
The InChIKey is VNSQMGJAUYRIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-18-15-9-8-12(11-16(15)19-2)14(17)7-3-5-13-6-4-10-20-13/h8-9,11,13-14H,3-7,10,17H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine?
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine is sourced from PubChem (CID 65167177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).