4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine

C13H21NO4S — CID 117463945

IUPAC4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine
SMILESCOc1cc(S(C)(=O)=O)c(OC)cc1CCCCN
InChIInChI=1S/C13H21NO4S/c1-17-11-9-13(19(3,15)16)12(18-2)8-10(11)6-4-5-7-14/h8-9H,4-7,14H2,1-3H3
InChIKeyIBUHVNDZQMHSPA-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.39
Rot. Bonds7

About 4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine

4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine (PubChem CID 117463945) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine
PubChem CID117463945
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine
SMILESCOc1cc(S(C)(=O)=O)c(OC)cc1CCCCN
InChIInChI=1S/C13H21NO4S/c1-17-11-9-13(19(3,15)16)12(18-2)8-10(11)6-4-5-7-14/h8-9H,4-7,14H2,1-3H3
InChIKeyIBUHVNDZQMHSPA-UHFFFAOYSA-N
XLogP1.39
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine
CID 117436174
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117397136
(2,5-dimethoxy-4-methylsulfonylphenyl)methylhydrazine
CID 116932374
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
1-(2,5-dimethoxy-4-methylsulfonylphenyl)-N-methylmethanamine
CID 116927354
4-(2,5-dimethoxy-4-propan-2-yloxyphenyl)butan-1-amine
CID 117422151
O-[2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117412246
1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
CID 117430855
3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine
CID 117355898
4-(5-tert-butyl-2-methoxyphenyl)butan-1-amine
CID 93185561
2-[2,5-dimethoxy-4-(1,1,3-trifluoropropylsulfonyl)phenyl]ethanamine
CID 171534516
2-[4-(1,1-difluorohexylsulfonyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534666

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine?
The IUPAC name of 4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine (CID 117463945) is 4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine.
What is the SMILES notation for 4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine?
The canonical SMILES for 4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine is COc1cc(S(C)(=O)=O)c(OC)cc1CCCCN.
What is the InChIKey of 4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine?
The InChIKey is IBUHVNDZQMHSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-17-11-9-13(19(3,15)16)12(18-2)8-10(11)6-4-5-7-14/h8-9H,4-7,14H2,1-3H3.
What are the key properties of 4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine?
4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine has a molecular weight of 287.38 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine is sourced from PubChem (CID 117463945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).