2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline

C17H18Cl3N — CID 63425749

IUPAC2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline
SMILESCC(C)CC(Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C17H18Cl3N/c1-11(2)8-16(12-6-4-3-5-7-12)21-17-14(19)9-13(18)10-15(17)20/h3-7,9-11,16,21H,8H2,1-2H3
InChIKeyNMQFDTOKSMHFIJ-UHFFFAOYSA-N
MW342.70 g/mol
LogP6.85
Rot. Bonds5

About 2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline

2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline (PubChem CID 63425749) has the molecular formula C17H18Cl3N and a molecular weight of 342.70 g/mol. Its IUPAC name is 2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline
PubChem CID63425749
Molecular FormulaC17H18Cl3N
Molecular Weight342.70 g/mol
Exact Mass341.05
IUPAC Name2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline
SMILESCC(C)CC(Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C17H18Cl3N/c1-11(2)8-16(12-6-4-3-5-7-12)21-17-14(19)9-13(18)10-15(17)20/h3-7,9-11,16,21H,8H2,1-2H3
InChIKeyNMQFDTOKSMHFIJ-UHFFFAOYSA-N
XLogP6.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.70
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline
CID 107618717
2,6-dichloro-4-fluoro-N-(1-phenylpropyl)aniline
CID 83078056
2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43105914
2,6-dichloro-4-fluoro-N-(1-phenylbutyl)aniline
CID 83076818
2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43108541
2-methyl-N-(3-methyl-1-phenylbutyl)aniline
CID 43108740
2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 107598180
2-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43095350
N-(3-methyl-1-phenylbutyl)-2-propan-2-ylaniline
CID 43111805
2,4,6-trichloro-N-propan-2-ylaniline
CID 28992463
3-methyl-1-phenyl-N-(1-phenylethyl)butan-1-amine
CID 43081295
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351399

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline?
The IUPAC name of 2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline (CID 63425749) is 2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline.
What is the SMILES notation for 2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline?
The canonical SMILES for 2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline is CC(C)CC(Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of 2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline?
The InChIKey is NMQFDTOKSMHFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3N/c1-11(2)8-16(12-6-4-3-5-7-12)21-17-14(19)9-13(18)10-15(17)20/h3-7,9-11,16,21H,8H2,1-2H3.
What are the key properties of 2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline?
2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline has a molecular weight of 342.70 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline is sourced from PubChem (CID 63425749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).