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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Related Compounds

4-(bromomethyl)-2-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 107084497
4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylbutyl)aniline
CID 81166065
2-(2-aminobutyl)-5-bromo-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 79859437
4-(2-aminobutyl)-2-chloro-N-ethyl-N-propan-2-ylaniline
CID 81165840
4-(2-aminobutyl)-2-chloro-N-cyclopropyl-N-methylaniline
CID 81165762
4-(2-aminobutyl)-2-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 81165942
4-(2-aminobutyl)-2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]aniline
CID 81159206
3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde
CID 81144720
4-(2-aminobutyl)-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 81166458
N'-[4-(2-aminopropyl)-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 81165775
1-(3,4-dichlorophenyl)butan-2-amine;hydrochloride
CID 170888463
4-(2-aminobutyl)-2-chloro-N,N-bis(cyclopropylmethyl)aniline
CID 81159789

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).