3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine

C16H25NO3 — CID 117448375

IUPAC3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine
SMILESCOc1ccc(C(C)CCN)cc1OC1CCOCC1
InChIInChI=1S/C16H25NO3/c1-12(5-8-17)13-3-4-15(18-2)16(11-13)20-14-6-9-19-10-7-14/h3-4,11-12,14H,5-10,17H2,1-2H3
InChIKeyLAXMAEODWMTTIC-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.71
Rot. Bonds6

About 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine

3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine (PubChem CID 117448375) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine.

Molecular Properties

Compound Name3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine
PubChem CID117448375
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine
SMILESCOc1ccc(C(C)CCN)cc1OC1CCOCC1
InChIInChI=1S/C16H25NO3/c1-12(5-8-17)13-3-4-15(18-2)16(11-13)20-14-6-9-19-10-7-14/h3-4,11-12,14H,5-10,17H2,1-2H3
InChIKeyLAXMAEODWMTTIC-UHFFFAOYSA-N
XLogP2.71
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethoxyphenyl)butan-1-amine
CID 3056378
3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 3056377
2-[3-methoxy-4-(oxolan-3-yloxy)phenyl]propan-1-amine
CID 115005127
3-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]butan-1-amine
CID 117415717
2-[4-methoxy-3-(oxan-3-yloxy)phenyl]propan-1-amine
CID 117417571
3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine
CID 117482439
methyl 2-hydroxy-2-[4-methoxy-3-(oxan-4-yloxy)phenyl]acetate
CID 117477504
ethyl 2-hydroxy-2-[4-methoxy-3-(oxan-4-yloxy)phenyl]acetate
CID 117495301
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
CID 116989291
3-amino-2-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117475989
2-[4-methoxy-3-(oxetan-3-yloxy)phenyl]propan-1-ol
CID 117349285
3-[2-methoxy-5-(oxan-4-yl)phenyl]butan-1-amine
CID 117413737

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine?
The IUPAC name of 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine (CID 117448375) is 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine.
What is the SMILES notation for 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine?
The canonical SMILES for 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine is COc1ccc(C(C)CCN)cc1OC1CCOCC1.
What is the InChIKey of 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine?
The InChIKey is LAXMAEODWMTTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(5-8-17)13-3-4-15(18-2)16(11-13)20-14-6-9-19-10-7-14/h3-4,11-12,14H,5-10,17H2,1-2H3.
What are the key properties of 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine?
3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine is sourced from PubChem (CID 117448375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).