2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline

C13H19Cl2N — CID 104726565

IUPAC2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline
SMILESCc1cc(Cl)c(NCCC(C)(C)C)cc1Cl
InChIInChI=1S/C13H19Cl2N/c1-9-7-11(15)12(8-10(9)14)16-6-5-13(2,3)4/h7-8,16H,5-6H2,1-4H3
InChIKeyGMOKGBDZTOWKCE-UHFFFAOYSA-N
MW260.21 g/mol
LogP5.15
Rot. Bonds3

About 2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline

2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline (PubChem CID 104726565) has the molecular formula C13H19Cl2N and a molecular weight of 260.21 g/mol. Its IUPAC name is 2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline.

Molecular Properties

Compound Name2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline
PubChem CID104726565
Molecular FormulaC13H19Cl2N
Molecular Weight260.21 g/mol
Exact Mass259.09
IUPAC Name2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline
SMILESCc1cc(Cl)c(NCCC(C)(C)C)cc1Cl
InChIInChI=1S/C13H19Cl2N/c1-9-7-11(15)12(8-10(9)14)16-6-5-13(2,3)4/h7-8,16H,5-6H2,1-4H3
InChIKeyGMOKGBDZTOWKCE-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.21
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-dichloro-N-(2-methoxyethyl)-4-methylaniline
CID 104726849
2,5-dichloro-4-methyl-N-octylaniline
CID 113445759
5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
CID 63420169
2,5-dichloro-N-(3,3-dimethylbutyl)aniline
CID 63418303
5-(2,5-dichloro-4-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 104727352
2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline
CID 63425145
2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline
CID 115969674
4-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726866
4-(2,5-dichloro-4-methylanilino)-N-methylbutanamide
CID 113445823
2,5-dichloro-4-methyl-N-(2-phenoxyethyl)aniline
CID 104726919
N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726041
1-(2,5-dichloro-4-methylanilino)butan-2-ol
CID 104726754

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline?
The IUPAC name of 2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline (CID 104726565) is 2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline.
What is the SMILES notation for 2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline?
The canonical SMILES for 2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline is Cc1cc(Cl)c(NCCC(C)(C)C)cc1Cl.
What is the InChIKey of 2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline?
The InChIKey is GMOKGBDZTOWKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N/c1-9-7-11(15)12(8-10(9)14)16-6-5-13(2,3)4/h7-8,16H,5-6H2,1-4H3.
What are the key properties of 2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline?
2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline has a molecular weight of 260.21 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline is sourced from PubChem (CID 104726565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).