2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol

C16H27NO3 — CID 54849236

IUPAC2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol
SMILESCCC(CO)NCc1cccc(OC)c1OC(C)CC
InChIInChI=1S/C16H27NO3/c1-5-12(3)20-16-13(8-7-9-15(16)19-4)10-17-14(6-2)11-18/h7-9,12,14,17-18H,5-6,10-11H2,1-4H3
InChIKeyHUPXFWWQYSJGPV-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.73
Rot. Bonds9

About 2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol

2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol (PubChem CID 54849236) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol
PubChem CID54849236
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol
SMILESCCC(CO)NCc1cccc(OC)c1OC(C)CC
InChIInChI=1S/C16H27NO3/c1-5-12(3)20-16-13(8-7-9-15(16)19-4)10-17-14(6-2)11-18/h7-9,12,14,17-18H,5-6,10-11H2,1-4H3
InChIKeyHUPXFWWQYSJGPV-UHFFFAOYSA-N
XLogP2.73
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol
CID 7061563
2-[[3-methoxy-2-(2-methylpropoxy)phenyl]methylamino]butan-1-ol
CID 54849183
2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid
CID 102535747
2-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4716006
(2R)-2-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29186553
2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4722183
2-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054600
(2S)-2-[(2-methoxy-3-methylphenyl)methylamino]butan-1-ol
CID 97179065
(2S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 40726440
2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methoxypropan-1-ol
CID 106187407
(2S)-2-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51988439
(2-butan-2-yloxy-3-methoxyphenyl)methanamine
CID 43471450

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of 2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol (CID 54849236) is 2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for 2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for 2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol is CCC(CO)NCc1cccc(OC)c1OC(C)CC.
What is the InChIKey of 2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol?
The InChIKey is HUPXFWWQYSJGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-12(3)20-16-13(8-7-9-15(16)19-4)10-17-14(6-2)11-18/h7-9,12,14,17-18H,5-6,10-11H2,1-4H3.
What are the key properties of 2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol?
2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol has a molecular weight of 281.40 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butan-2-yloxy-3-methoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 54849236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).