2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline

C17H29ClN2S — CID 114853812

IUPAC2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline
SMILESCSCCC(C)N(C)c1ccc(Cl)cc1CNC(C)(C)C
InChIInChI=1S/C17H29ClN2S/c1-13(9-10-21-6)20(5)16-8-7-15(18)11-14(16)12-19-17(2,3)4/h7-8,11,13,19H,9-10,12H2,1-6H3
InChIKeyGHANSDAFMYPFFC-UHFFFAOYSA-N
MW328.95 g/mol
LogP4.81
Rot. Bonds7

About 2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline

2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline (PubChem CID 114853812) has the molecular formula C17H29ClN2S and a molecular weight of 328.95 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline
PubChem CID114853812
Molecular FormulaC17H29ClN2S
Molecular Weight328.95 g/mol
Exact Mass328.17
IUPAC Name2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline
SMILESCSCCC(C)N(C)c1ccc(Cl)cc1CNC(C)(C)C
InChIInChI=1S/C17H29ClN2S/c1-13(9-10-21-6)20(5)16-8-7-15(18)11-14(16)12-19-17(2,3)4/h7-8,11,13,19H,9-10,12H2,1-6H3
InChIKeyGHANSDAFMYPFFC-UHFFFAOYSA-N
XLogP4.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.95
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminopropyl)-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline
CID 114862282
2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-propan-2-ylaniline
CID 114847920
2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849963
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 114850191
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 114848900
3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol
CID 107772169
N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63487208
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-pentan-2-ylaniline
CID 63550593
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline
CID 114848078
5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114846814
2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol
CID 114849745

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline?
The IUPAC name of 2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline (CID 114853812) is 2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline?
The canonical SMILES for 2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline is CSCCC(C)N(C)c1ccc(Cl)cc1CNC(C)(C)C.
What is the InChIKey of 2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline?
The InChIKey is GHANSDAFMYPFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2S/c1-13(9-10-21-6)20(5)16-8-7-15(18)11-14(16)12-19-17(2,3)4/h7-8,11,13,19H,9-10,12H2,1-6H3.
What are the key properties of 2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline?
2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline has a molecular weight of 328.95 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline is sourced from PubChem (CID 114853812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).