3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline

C19H31NO2S — CID 159572210

IUPAC3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2cccc(N)c2)CC1
InChIInChI=1S/C19H31NO2S/c1-19(2,3)23(21,22)14-17-11-8-15(9-12-17)7-10-16-5-4-6-18(20)13-16/h4-6,13,15,17H,7-12,14,20H2,1-3H3
InChIKeyFMERWLRPDAOLSK-UHFFFAOYSA-N
MW337.53 g/mol
LogP4.22
Rot. Bonds5

About 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline

3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline (PubChem CID 159572210) has the molecular formula C19H31NO2S and a molecular weight of 337.53 g/mol. Its IUPAC name is 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline.

Molecular Properties

Compound Name3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline
PubChem CID159572210
Molecular FormulaC19H31NO2S
Molecular Weight337.53 g/mol
Exact Mass337.21
IUPAC Name3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2cccc(N)c2)CC1
InChIInChI=1S/C19H31NO2S/c1-19(2,3)23(21,22)14-17-11-8-15(9-12-17)7-10-16-5-4-6-18(20)13-16/h4-6,13,15,17H,7-12,14,20H2,1-3H3
InChIKeyFMERWLRPDAOLSK-UHFFFAOYSA-N
XLogP4.22
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline
CID 161164676
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
3-[2-(4-methylcyclohexyl)ethyl]aniline
CID 86029509
1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 159436569
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide
CID 59545980
6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene
CID 59546154
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]benzenesulfonamide
CID 159676905
3-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
CID 59545342
1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one
CID 106736490
N-[(3-aminophenyl)methyl]-1-cyclopropyl-N-propylmethanesulfonamide
CID 64988060
3-[3-(4-ethylpiperidin-1-yl)propyl]aniline
CID 113290630
1-phenoxy-3-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 161260281

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline?
The IUPAC name of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline (CID 159572210) is 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline.
What is the SMILES notation for 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline?
The canonical SMILES for 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline is CC(C)(C)S(=O)(=O)CC1CCC(CCc2cccc(N)c2)CC1.
What is the InChIKey of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline?
The InChIKey is FMERWLRPDAOLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2S/c1-19(2,3)23(21,22)14-17-11-8-15(9-12-17)7-10-16-5-4-6-18(20)13-16/h4-6,13,15,17H,7-12,14,20H2,1-3H3.
What are the key properties of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline?
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline has a molecular weight of 337.53 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline is sourced from PubChem (CID 159572210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).