2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol

C17H27NO3S — CID 110898512

IUPAC2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol
SMILESCC(C)CCN(CC(O)c1ccc(S(C)(=O)=O)cc1)C1CC1
InChIInChI=1S/C17H27NO3S/c1-13(2)10-11-18(15-6-7-15)12-17(19)14-4-8-16(9-5-14)22(3,20)21/h4-5,8-9,13,15,17,19H,6-7,10-12H2,1-3H3
InChIKeyKBKORJNAPQOTAU-UHFFFAOYSA-N
MW325.47 g/mol
LogP2.63
Rot. Bonds8

About 2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol

2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 110898512) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol
PubChem CID110898512
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol
SMILESCC(C)CCN(CC(O)c1ccc(S(C)(=O)=O)cc1)C1CC1
InChIInChI=1S/C17H27NO3S/c1-13(2)10-11-18(15-6-7-15)12-17(19)14-4-8-16(9-5-14)22(3,20)21/h4-5,8-9,13,15,17,19H,6-7,10-12H2,1-3H3
InChIKeyKBKORJNAPQOTAU-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[bis(cyclopropylmethyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 111382017
2-[cyclopropyl(3-methylbutyl)amino]-1-(3-methylphenyl)ethanol
CID 78976695
2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-propan-2-ylphenyl)ethanol
CID 60970438
2-[ethyl(methyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 110899571
1-[4-(aminomethyl)phenyl]-2-[cyclopropyl(2-methylpropyl)amino]ethanol
CID 55002007
3-[cyclopropyl-(2-hydroxy-2-phenylethyl)amino]propanoic acid
CID 60886672
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
2-(4-methylpentylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 60969570
1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 78973880
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
2-[butyl(cyclopropyl)amino]-1-phenylethanol
CID 60751435
2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
CID 110897310

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol (CID 110898512) is 2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol is CC(C)CCN(CC(O)c1ccc(S(C)(=O)=O)cc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is KBKORJNAPQOTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-13(2)10-11-18(15-6-7-15)12-17(19)14-4-8-16(9-5-14)22(3,20)21/h4-5,8-9,13,15,17,19H,6-7,10-12H2,1-3H3.
What are the key properties of 2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol?
2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 325.47 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(3-methylbutyl)amino]-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 110898512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).