4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol

C9H21NO3S — CID 65187700

IUPAC4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol
SMILESCCC(CN)C(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H21NO3S/c1-5-7(6-10)8(11)9(2,3)14(4,12)13/h7-8,11H,5-6,10H2,1-4H3
InChIKeyIAOQDIRDUBBCCP-UHFFFAOYSA-N
MW223.34 g/mol
LogP0.16
Rot. Bonds5

About 4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol

4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol (PubChem CID 65187700) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol.

Molecular Properties

Compound Name4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol
PubChem CID65187700
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol
SMILESCCC(CN)C(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H21NO3S/c1-5-7(6-10)8(11)9(2,3)14(4,12)13/h7-8,11H,5-6,10H2,1-4H3
InChIKeyIAOQDIRDUBBCCP-UHFFFAOYSA-N
XLogP0.16
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-methyl-2-methylsulfonylhexan-3-ol
CID 115821815
4-(aminomethyl)-2-methoxy-2-methylhexan-3-ol
CID 165445412
(3R)-3-(aminomethyl)pentan-2-ol
CID 141325021
2,4-dimethyl-2-methylsulfonylhexan-3-amine
CID 105017427
1-amino-2-(2,4-difluorophenyl)-4-methyl-4-methylsulfonylpentan-3-ol
CID 65189676
2-methyl-2-methylsulfonylheptan-3-ol
CID 115783263
3-(aminomethyl)-6,7,7-trimethyloctan-4-ol
CID 65188124
1-ethoxy-3-methyl-3-methylsulfonylbutan-2-ol
CID 115818689
2-methyl-2-methylsulfonyldodecan-3-ol
CID 115782848
3-(aminomethyl)heptan-4-ol
CID 54499673
(3-methyl-3-methylsulfonylbutan-2-yl)hydrazine
CID 105282659
ethanamine;propane-1,1-diol
CID 90422212

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol?
The IUPAC name of 4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol (CID 65187700) is 4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol.
What is the SMILES notation for 4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol?
The canonical SMILES for 4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol is CCC(CN)C(O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol?
The InChIKey is IAOQDIRDUBBCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-5-7(6-10)8(11)9(2,3)14(4,12)13/h7-8,11H,5-6,10H2,1-4H3.
What are the key properties of 4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol?
4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol has a molecular weight of 223.34 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-methyl-2-methylsulfonylhexan-3-ol is sourced from PubChem (CID 65187700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).