2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol

C11H18N2OS — CID 115120590

IUPAC2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol
SMILESCSc1ccc(CNCC(N)CO)cc1
InChIInChI=1S/C11H18N2OS/c1-15-11-4-2-9(3-5-11)6-13-7-10(12)8-14/h2-5,10,13-14H,6-8,12H2,1H3
InChIKeyCUWJGUIVFGEYAA-UHFFFAOYSA-N
MW226.34 g/mol
LogP0.82
Rot. Bonds6

About 2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol

2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol (PubChem CID 115120590) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol
PubChem CID115120590
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol
SMILESCSc1ccc(CNCC(N)CO)cc1
InChIInChI=1S/C11H18N2OS/c1-15-11-4-2-9(3-5-11)6-13-7-10(12)8-14/h2-5,10,13-14H,6-8,12H2,1H3
InChIKeyCUWJGUIVFGEYAA-UHFFFAOYSA-N
XLogP0.82
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 106170579
2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine
CID 115251485
3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid
CID 115123036
3-ethyl-2-N,2-N-dimethyl-1-N-[(4-methylsulfanylphenyl)methyl]pentane-1,2-diamine
CID 43100914
2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
CID 2979936
2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186573
[3-[[(4-methylsulfanylphenyl)methylamino]methyl]phenyl]methanol
CID 103648640
2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol
CID 66171306
1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclobutan-1-ol
CID 111114566
N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
CID 115166260
2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119302802
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 111454837

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol?
The IUPAC name of 2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol (CID 115120590) is 2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol.
What is the SMILES notation for 2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol?
The canonical SMILES for 2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol is CSc1ccc(CNCC(N)CO)cc1.
What is the InChIKey of 2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol?
The InChIKey is CUWJGUIVFGEYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-15-11-4-2-9(3-5-11)6-13-7-10(12)8-14/h2-5,10,13-14H,6-8,12H2,1H3.
What are the key properties of 2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol?
2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol has a molecular weight of 226.34 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol is sourced from PubChem (CID 115120590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).