3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline

C22H37NO2S — CID 161164676

IUPAC3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCCCCc2cccc(N)c2)CC1
InChIInChI=1S/C22H37NO2S/c1-22(2,3)26(24,25)17-20-14-12-18(13-15-20)8-5-4-6-9-19-10-7-11-21(23)16-19/h7,10-11,16,18,20H,4-6,8-9,12-15,17,23H2,1-3H3
InChIKeyJCUWWKVOPBUGEN-UHFFFAOYSA-N
MW379.61 g/mol
LogP5.39
Rot. Bonds8

About 3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline

3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline (PubChem CID 161164676) has the molecular formula C22H37NO2S and a molecular weight of 379.61 g/mol. Its IUPAC name is 3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline.

Molecular Properties

Compound Name3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline
PubChem CID161164676
Molecular FormulaC22H37NO2S
Molecular Weight379.61 g/mol
Exact Mass379.25
IUPAC Name3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCCCCc2cccc(N)c2)CC1
InChIInChI=1S/C22H37NO2S/c1-22(2,3)26(24,25)17-20-14-12-18(13-15-20)8-5-4-6-9-19-10-7-11-21(23)16-19/h7,10-11,16,18,20H,4-6,8-9,12-15,17,23H2,1-3H3
InChIKeyJCUWWKVOPBUGEN-UHFFFAOYSA-N
XLogP5.39
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline
CID 159572210
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene
CID 157426322
3-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-6-oxohexyl]benzonitrile
CID 58145655
1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene
CID 159769567
3-[2-(4-methylcyclohexyl)ethyl]aniline
CID 86029509
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide
CID 59545980
1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 159436569
3-[3-(4-ethylpiperidin-1-yl)propyl]aniline
CID 113290630
3-docosylaniline
CID 139654071
5-cyclopropylpentylbenzene
CID 91089836
3-pentylaniline
CID 19911390

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline?
The IUPAC name of 3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline (CID 161164676) is 3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline.
What is the SMILES notation for 3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline?
The canonical SMILES for 3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline is CC(C)(C)S(=O)(=O)CC1CCC(CCCCCc2cccc(N)c2)CC1.
What is the InChIKey of 3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline?
The InChIKey is JCUWWKVOPBUGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2S/c1-22(2,3)26(24,25)17-20-14-12-18(13-15-20)8-5-4-6-9-19-10-7-11-21(23)16-19/h7,10-11,16,18,20H,4-6,8-9,12-15,17,23H2,1-3H3.
What are the key properties of 3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline?
3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline has a molecular weight of 379.61 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline is sourced from PubChem (CID 161164676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).