4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol

C13H22N2O2 — CID 113499528

IUPAC4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol
SMILESCOc1cc(N)cc(CN(C)CCC(C)O)c1
InChIInChI=1S/C13H22N2O2/c1-10(16)4-5-15(2)9-11-6-12(14)8-13(7-11)17-3/h6-8,10,16H,4-5,9,14H2,1-3H3
InChIKeyUZGGYBGJEMTEGD-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.48
Rot. Bonds6

About 4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol

4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol (PubChem CID 113499528) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol
PubChem CID113499528
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol
SMILESCOc1cc(N)cc(CN(C)CCC(C)O)c1
InChIInChI=1S/C13H22N2O2/c1-10(16)4-5-15(2)9-11-6-12(14)8-13(7-11)17-3/h6-8,10,16H,4-5,9,14H2,1-3H3
InChIKeyUZGGYBGJEMTEGD-UHFFFAOYSA-N
XLogP1.48
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(3-amino-5-methoxyphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 81149954
3-methoxy-5-[[methyl(3-phenylpropyl)amino]methyl]aniline
CID 81146091
3-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]aniline
CID 81149781
3-methoxy-5-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 81150368
3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline
CID 81144884
2-[(3-amino-5-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 113475510
3-[(dibutylamino)methyl]-5-methoxyaniline
CID 81149053
3-(3-amino-5-methoxyphenyl)-2-methylpropanoic acid
CID 84676800
2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide
CID 81149931
N'-[(3-amino-5-methoxyphenyl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102991518
3-methoxy-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753943
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
CID 111488549

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol?
The IUPAC name of 4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol (CID 113499528) is 4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol.
What is the SMILES notation for 4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol?
The canonical SMILES for 4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol is COc1cc(N)cc(CN(C)CCC(C)O)c1.
What is the InChIKey of 4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol?
The InChIKey is UZGGYBGJEMTEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(16)4-5-15(2)9-11-6-12(14)8-13(7-11)17-3/h6-8,10,16H,4-5,9,14H2,1-3H3.
What are the key properties of 4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol?
4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol has a molecular weight of 238.33 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol is sourced from PubChem (CID 113499528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).