1-(4-methylsulfonylphenyl)hexan-1-amine

C13H21NO2S — CID 115837394

IUPAC1-(4-methylsulfonylphenyl)hexan-1-amine
SMILESCCCCCC(N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S/c1-3-4-5-6-13(14)11-7-9-12(10-8-11)17(2,15)16/h7-10,13H,3-6,14H2,1-2H3
InChIKeyCGUWJNXVRWFZFM-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.67
Rot. Bonds6

About 1-(4-methylsulfonylphenyl)hexan-1-amine

1-(4-methylsulfonylphenyl)hexan-1-amine (PubChem CID 115837394) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)hexan-1-amine.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)hexan-1-amine
PubChem CID115837394
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(4-methylsulfonylphenyl)hexan-1-amine
SMILESCCCCCC(N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S/c1-3-4-5-6-13(14)11-7-9-12(10-8-11)17(2,15)16/h7-10,13H,3-6,14H2,1-2H3
InChIKeyCGUWJNXVRWFZFM-UHFFFAOYSA-N
XLogP2.67
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfonylphenyl)pentan-1-amine;hydrochloride
CID 162344236
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(1R)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198397
(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217912
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171217913
4-(1-aminooctyl)aniline
CID 137458153
(1R)-1-(4-bromophenyl)hexan-1-amine
CID 28979676
(1S)-1-(4-bromophenyl)hexan-1-amine
CID 28979678
4-(1-aminododecyl)phenol
CID 174770403
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)hexan-1-amine?
The IUPAC name of 1-(4-methylsulfonylphenyl)hexan-1-amine (CID 115837394) is 1-(4-methylsulfonylphenyl)hexan-1-amine.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)hexan-1-amine?
The canonical SMILES for 1-(4-methylsulfonylphenyl)hexan-1-amine is CCCCCC(N)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)hexan-1-amine?
The InChIKey is CGUWJNXVRWFZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-4-5-6-13(14)11-7-9-12(10-8-11)17(2,15)16/h7-10,13H,3-6,14H2,1-2H3.
What are the key properties of 1-(4-methylsulfonylphenyl)hexan-1-amine?
1-(4-methylsulfonylphenyl)hexan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)hexan-1-amine is sourced from PubChem (CID 115837394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).