2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline

C15H25ClN2S — CID 112660567

IUPAC2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1ccc(C(C)NC)cc1Cl
InChIInChI=1S/C15H25ClN2S/c1-6-13(10-19-5)18(4)15-8-7-12(9-14(15)16)11(2)17-3/h7-9,11,13,17H,6,10H2,1-5H3
InChIKeyKGXDBFALWVPPHM-UHFFFAOYSA-N
MW300.90 g/mol
LogP4.20
Rot. Bonds7

About 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline

2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline (PubChem CID 112660567) has the molecular formula C15H25ClN2S and a molecular weight of 300.90 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
PubChem CID112660567
Molecular FormulaC15H25ClN2S
Molecular Weight300.90 g/mol
Exact Mass300.14
IUPAC Name2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1ccc(C(C)NC)cc1Cl
InChIInChI=1S/C15H25ClN2S/c1-6-13(10-19-5)18(4)15-8-7-12(9-14(15)16)11(2)17-3/h7-9,11,13,17H,6,10H2,1-5H3
InChIKeyKGXDBFALWVPPHM-UHFFFAOYSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.90
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660554
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(4-methylpentan-2-yl)aniline
CID 55223220
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-pentan-3-ylaniline
CID 63533729
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660620
4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112657239
3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde
CID 112661331
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660633
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline
CID 62909051
2-chloro-N-ethyl-4-[1-(methylamino)ethyl]-N-phenylaniline
CID 63533263
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 55225305
2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 107085009
4-[(1R)-1-aminoethyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103955055

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline?
The IUPAC name of 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline (CID 112660567) is 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline.
What is the SMILES notation for 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline?
The canonical SMILES for 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline is CCC(CSC)N(C)c1ccc(C(C)NC)cc1Cl.
What is the InChIKey of 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline?
The InChIKey is KGXDBFALWVPPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2S/c1-6-13(10-19-5)18(4)15-8-7-12(9-14(15)16)11(2)17-3/h7-9,11,13,17H,6,10H2,1-5H3.
What are the key properties of 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline?
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline has a molecular weight of 300.90 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline is sourced from PubChem (CID 112660567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).