2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol

C15H25NO3S — CID 106730839

IUPAC2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol
SMILESCc1ccc(C(CN)(CO)CCS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C15H25NO3S/c1-12(2)20(18,19)9-8-15(10-16,11-17)14-6-4-13(3)5-7-14/h4-7,12,17H,8-11,16H2,1-3H3
InChIKeyCCLIXBVMWUSYTN-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.40
Rot. Bonds7

About 2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol

2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol (PubChem CID 106730839) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol
PubChem CID106730839
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol
SMILESCc1ccc(C(CN)(CO)CCS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C15H25NO3S/c1-12(2)20(18,19)9-8-15(10-16,11-17)14-6-4-13(3)5-7-14/h4-7,12,17H,8-11,16H2,1-3H3
InChIKeyCCLIXBVMWUSYTN-UHFFFAOYSA-N
XLogP1.40
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfanylbutan-1-ol
CID 106508573
2-(aminomethyl)-2-(4-methylphenyl)undecan-1-ol
CID 106508544
2-(aminomethyl)-4-methoxy-2-(4-methylphenyl)pentan-1-ol
CID 106508650
2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol
CID 106734816
2-(aminomethyl)-4-(2-methoxyethoxy)-2-(4-methylphenyl)butan-1-ol
CID 106508588
1-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]-4-fluorobenzene
CID 106734867
1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
CID 106734885
2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol
CID 106508658
2-(aminomethyl)-2-(4-methylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol
CID 106508554
2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol
CID 79450052
2-(aminomethyl)-2-(4-fluorophenyl)-6-methylheptan-1-ol
CID 106505955
2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol
CID 79449778

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol?
The IUPAC name of 2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol (CID 106730839) is 2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol?
The canonical SMILES for 2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol is Cc1ccc(C(CN)(CO)CCS(=O)(=O)C(C)C)cc1.
What is the InChIKey of 2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol?
The InChIKey is CCLIXBVMWUSYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-12(2)20(18,19)9-8-15(10-16,11-17)14-6-4-13(3)5-7-14/h4-7,12,17H,8-11,16H2,1-3H3.
What are the key properties of 2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol?
2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol has a molecular weight of 299.44 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol is sourced from PubChem (CID 106730839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).