1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol

C13H21NO3 — CID 60886428

IUPAC1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol
SMILESCCC(O)CNCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H21NO3/c1-4-11(15)9-14-8-10-5-6-12(16-2)13(7-10)17-3/h5-7,11,14-15H,4,8-9H2,1-3H3
InChIKeyAKYDKECWXHAHNL-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.56
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol

1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol (PubChem CID 60886428) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol
PubChem CID60886428
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol
SMILESCCC(O)CNCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H21NO3/c1-4-11(15)9-14-8-10-5-6-12(16-2)13(7-10)17-3/h5-7,11,14-15H,4,8-9H2,1-3H3
InChIKeyAKYDKECWXHAHNL-UHFFFAOYSA-N
XLogP1.56
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine
CID 83957273
1-[(4-ethoxy-3-methoxyphenyl)methylamino]pentan-2-ol
CID 115623406
1-[(4-methoxyphenyl)methylamino]butan-2-ol
CID 23060649
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 51432607
1-[(3,4-dimethoxyphenyl)methoxy]-3-[(4-fluorophenyl)methylamino]propan-2-ol
CID 4318167
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-ethylbutan-1-amine
CID 115581156
4-[(2-hydroxypentylamino)methyl]-2-methoxyphenol
CID 115978569
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]propan-2-ol
CID 83323480
1-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 43391975
(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol
CID 2441770
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol (CID 60886428) is 1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol is CCC(O)CNCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol?
The InChIKey is AKYDKECWXHAHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-11(15)9-14-8-10-5-6-12(16-2)13(7-10)17-3/h5-7,11,14-15H,4,8-9H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol?
1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol has a molecular weight of 239.31 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol is sourced from PubChem (CID 60886428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).