4-butylsulfonyl-N-methylbutan-1-amine

C9H21NO2S — CID 106512531

IUPAC4-butylsulfonyl-N-methylbutan-1-amine
SMILESCCCCS(=O)(=O)CCCCNC
InChIInChI=1S/C9H21NO2S/c1-3-4-8-13(11,12)9-6-5-7-10-2/h10H,3-9H2,1-2H3
InChIKeyBWJHZQHNQXMXIL-UHFFFAOYSA-N
MW207.34 g/mol
LogP1.20
Rot. Bonds8

About 4-butylsulfonyl-N-methylbutan-1-amine

4-butylsulfonyl-N-methylbutan-1-amine (PubChem CID 106512531) has the molecular formula C9H21NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-butylsulfonyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-butylsulfonyl-N-methylbutan-1-amine
PubChem CID106512531
Molecular FormulaC9H21NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC Name4-butylsulfonyl-N-methylbutan-1-amine
SMILESCCCCS(=O)(=O)CCCCNC
InChIInChI=1S/C9H21NO2S/c1-3-4-8-13(11,12)9-6-5-7-10-2/h10H,3-9H2,1-2H3
InChIKeyBWJHZQHNQXMXIL-UHFFFAOYSA-N
XLogP1.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 51.20
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-butylsulfonyl-N-methylmethanamine
CID 163574790
calcium;1-butylsulfonylbutane;dichloride
CID 174621632
1-octylsulfonylnonane
CID 19089492
N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
CID 86696867
3-(2-chloroethylsulfonyl)-N-methylpropan-1-amine
CID 19078105
N-methyltriacontan-1-amine
CID 19840895
4-butylsulfonylbutan-1-ol
CID 12943305
N-methylbutan-1-amine
CID 8068
5-butylsulfonylpentan-1-amine
CID 64698649
N-methyl-6-pentylsulfonylhexan-3-amine
CID 107758584
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
3-(3-methoxypropylsulfonyl)-N-methylpropan-1-amine
CID 64675855

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonyl-N-methylbutan-1-amine?
The IUPAC name of 4-butylsulfonyl-N-methylbutan-1-amine (CID 106512531) is 4-butylsulfonyl-N-methylbutan-1-amine.
What is the SMILES notation for 4-butylsulfonyl-N-methylbutan-1-amine?
The canonical SMILES for 4-butylsulfonyl-N-methylbutan-1-amine is CCCCS(=O)(=O)CCCCNC.
What is the InChIKey of 4-butylsulfonyl-N-methylbutan-1-amine?
The InChIKey is BWJHZQHNQXMXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S/c1-3-4-8-13(11,12)9-6-5-7-10-2/h10H,3-9H2,1-2H3.
What are the key properties of 4-butylsulfonyl-N-methylbutan-1-amine?
4-butylsulfonyl-N-methylbutan-1-amine has a molecular weight of 207.34 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonyl-N-methylbutan-1-amine is sourced from PubChem (CID 106512531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).