2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol

C13H22N2O2 — CID 83923874

IUPAC2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol
SMILESCNCCC(N)C(O)c1c(C)cccc1OC
InChIInChI=1S/C13H22N2O2/c1-9-5-4-6-11(17-3)12(9)13(16)10(14)7-8-15-2/h4-6,10,13,15-16H,7-8,14H2,1-3H3
InChIKeyXFMXDHIMSZVDJZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.97
Rot. Bonds6

About 2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol

2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol (PubChem CID 83923874) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol.

Molecular Properties

Compound Name2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol
PubChem CID83923874
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol
SMILESCNCCC(N)C(O)c1c(C)cccc1OC
InChIInChI=1S/C13H22N2O2/c1-9-5-4-6-11(17-3)12(9)13(16)10(14)7-8-15-2/h4-6,10,13,15-16H,7-8,14H2,1-3H3
InChIKeyXFMXDHIMSZVDJZ-UHFFFAOYSA-N
XLogP0.97
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(methylamino)-1-(2,4,6-trimethylphenyl)butan-1-ol
CID 83928223
1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889774
(2S)-2-amino-2-(2-methoxy-6-methylphenyl)ethanol
CID 638516
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol
CID 83921398
5-(2-methoxy-6-methylphenyl)heptan-2-amine
CID 83923910
1-(2-methoxy-6-methylphenyl)ethane-1,2-diamine
CID 55283458
2-amino-1-(2-hydroxy-6-methylphenyl)butane-1,4-diol
CID 112717400
1-(2-chloro-6-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859154
2-[2-(2-methoxy-6-methylphenyl)butyl]propane-1,3-diamine
CID 83923858
1-[4-(methylamino)butan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 54332913
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol
CID 171267082
(3R)-3-amino-3-(2,6-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171201207

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol?
The IUPAC name of 2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol (CID 83923874) is 2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol.
What is the SMILES notation for 2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol?
The canonical SMILES for 2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol is CNCCC(N)C(O)c1c(C)cccc1OC.
What is the InChIKey of 2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol?
The InChIKey is XFMXDHIMSZVDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9-5-4-6-11(17-3)12(9)13(16)10(14)7-8-15-2/h4-6,10,13,15-16H,7-8,14H2,1-3H3.
What are the key properties of 2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol?
2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol has a molecular weight of 238.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol is sourced from PubChem (CID 83923874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).