4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline

C14H23ClN2O2S — CID 81165724

IUPAC4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
SMILESCCC(N)Cc1ccc(N(C)CCS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C14H23ClN2O2S/c1-4-12(16)9-11-5-6-14(13(15)10-11)17(2)7-8-20(3,18)19/h5-6,10,12H,4,7-9,16H2,1-3H3
InChIKeyKHNNAMVXSBUOOM-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.10
Rot. Bonds7

About 4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline

4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline (PubChem CID 81165724) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound Name4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
PubChem CID81165724
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
SMILESCCC(N)Cc1ccc(N(C)CCS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C14H23ClN2O2S/c1-4-12(16)9-11-5-6-14(13(15)10-11)17(2)7-8-20(3,18)19/h5-6,10,12H,4,7-9,16H2,1-3H3
InChIKeyKHNNAMVXSBUOOM-UHFFFAOYSA-N
XLogP2.10
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of 4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline (CID 81165724) is 4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for 4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for 4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline is CCC(N)Cc1ccc(N(C)CCS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of 4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline?
The InChIKey is KHNNAMVXSBUOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-4-12(16)9-11-5-6-14(13(15)10-11)17(2)7-8-20(3,18)19/h5-6,10,12H,4,7-9,16H2,1-3H3.
What are the key properties of 4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline?
4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline has a molecular weight of 318.87 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 81165724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).