N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine

C15H31ClN2O2S — CID 116815452

IUPACN-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CC1CCN(S(=O)(=O)CCCCCl)CC1
InChIInChI=1S/C15H31ClN2O2S/c1-3-4-10-17(2)14-15-7-11-18(12-8-15)21(19,20)13-6-5-9-16/h15H,3-14H2,1-2H3
InChIKeyKROFAFBWMDRPID-UHFFFAOYSA-N
MW338.95 g/mol
LogP2.78
Rot. Bonds10

About N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine

N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 116815452) has the molecular formula C15H31ClN2O2S and a molecular weight of 338.95 g/mol. Its IUPAC name is N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID116815452
Molecular FormulaC15H31ClN2O2S
Molecular Weight338.95 g/mol
Exact Mass338.18
IUPAC NameN-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CC1CCN(S(=O)(=O)CCCCCl)CC1
InChIInChI=1S/C15H31ClN2O2S/c1-3-4-10-17(2)14-15-7-11-18(12-8-15)21(19,20)13-6-5-9-16/h15H,3-14H2,1-2H3
InChIKeyKROFAFBWMDRPID-UHFFFAOYSA-N
XLogP2.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.95
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butan-1-amine
CID 64585741
1-(4-chlorobutylsulfonyl)-4-methylpiperidine
CID 28704646
N-[[1-(chloromethylsulfonyl)pyrrolidin-3-yl]methyl]-N-methylpropan-1-amine
CID 165491187
N,N-dimethyl-1-(1-propylsulfonylpiperidin-4-yl)methanamine
CID 64586135
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 63663822
4-(4-propylpiperidin-1-yl)sulfonylbutan-1-amine
CID 62205256
N-[(1-butylsulfonylpiperidin-4-yl)methyl]ethanamine
CID 63878962
1-(4-chlorobutylsulfonyl)-N-methylpiperidine-4-carboxamide
CID 116814717
3-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid
CID 119123946
2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propanoic acid
CID 119134803
N-(cyclohexylmethyl)-N-methylbutan-1-amine;ethane
CID 142936949
1-(2-chloroethylsulfonyl)-4-methylpiperidine
CID 60722884

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine (CID 116815452) is N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine is CCCCN(C)CC1CCN(S(=O)(=O)CCCCCl)CC1.
What is the InChIKey of N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is KROFAFBWMDRPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31ClN2O2S/c1-3-4-10-17(2)14-15-7-11-18(12-8-15)21(19,20)13-6-5-9-16/h15H,3-14H2,1-2H3.
What are the key properties of N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine?
N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 338.95 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 116815452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).