2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol

C15H25NO3S — CID 83926926

IUPAC2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol
SMILESCC(Cc1cccc(S(=O)(=O)C(C)C)c1)C(CN)CO
InChIInChI=1S/C15H25NO3S/c1-11(2)20(18,19)15-6-4-5-13(8-15)7-12(3)14(9-16)10-17/h4-6,8,11-12,14,17H,7,9-10,16H2,1-3H3
InChIKeyHAHDQXGVORDBTC-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.61
Rot. Bonds7

About 2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol

2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol (PubChem CID 83926926) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol
PubChem CID83926926
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol
SMILESCC(Cc1cccc(S(=O)(=O)C(C)C)c1)C(CN)CO
InChIInChI=1S/C15H25NO3S/c1-11(2)20(18,19)15-6-4-5-13(8-15)7-12(3)14(9-16)10-17/h4-6,8,11-12,14,17H,7,9-10,16H2,1-3H3
InChIKeyHAHDQXGVORDBTC-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol
CID 83926423
2-methyl-3-[1-(3-propan-2-ylsulfonylphenyl)propan-2-yl]oxirane
CID 83927004
3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol
CID 142337153
3-propan-2-ylsulfonylphenol
CID 23588863
3-(2-aminopropyl)benzenesulfonamide
CID 72637077
6-(3-propan-2-ylsulfonylphenyl)hexan-3-amine
CID 83926961
3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine
CID 167136362
2-(aminomethyl)-4-(2,4-dimethylphenyl)-3-methylbutan-1-ol
CID 83928000
1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene
CID 83926978
1-methylsulfonyl-3-propan-2-ylsulfonylbenzene
CID 12763283
2-(aminomethyl)-4-(4-ethylsulfanylphenyl)-3-methylbutan-1-ol
CID 83935827
2,2-difluoro-2-(3-propan-2-ylsulfonylphenyl)ethanamine
CID 105425671

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol?
The IUPAC name of 2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol (CID 83926926) is 2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol?
The canonical SMILES for 2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol is CC(Cc1cccc(S(=O)(=O)C(C)C)c1)C(CN)CO.
What is the InChIKey of 2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol?
The InChIKey is HAHDQXGVORDBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-11(2)20(18,19)15-6-4-5-13(8-15)7-12(3)14(9-16)10-17/h4-6,8,11-12,14,17H,7,9-10,16H2,1-3H3.
What are the key properties of 2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol?
2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol has a molecular weight of 299.44 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol is sourced from PubChem (CID 83926926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).