2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline

C17H19Cl2N — CID 104726531

IUPAC2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline
SMILESCCC(Cc1ccccc1)Nc1cc(Cl)c(C)cc1Cl
InChIInChI=1S/C17H19Cl2N/c1-3-14(10-13-7-5-4-6-8-13)20-17-11-15(18)12(2)9-16(17)19/h4-9,11,14,20H,3,10H2,1-2H3
InChIKeyBWLHDQZJOBCTPP-UHFFFAOYSA-N
MW308.25 g/mol
LogP5.74
Rot. Bonds5

About 2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline

2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline (PubChem CID 104726531) has the molecular formula C17H19Cl2N and a molecular weight of 308.25 g/mol. Its IUPAC name is 2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline.

Molecular Properties

Compound Name2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline
PubChem CID104726531
Molecular FormulaC17H19Cl2N
Molecular Weight308.25 g/mol
Exact Mass307.09
IUPAC Name2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline
SMILESCCC(Cc1ccccc1)Nc1cc(Cl)c(C)cc1Cl
InChIInChI=1S/C17H19Cl2N/c1-3-14(10-13-7-5-4-6-8-13)20-17-11-15(18)12(2)9-16(17)19/h4-9,11,14,20H,3,10H2,1-2H3
InChIKeyBWLHDQZJOBCTPP-UHFFFAOYSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.25
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline?
The IUPAC name of 2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline (CID 104726531) is 2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline.
What is the SMILES notation for 2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline?
The canonical SMILES for 2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline is CCC(Cc1ccccc1)Nc1cc(Cl)c(C)cc1Cl.
What is the InChIKey of 2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline?
The InChIKey is BWLHDQZJOBCTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N/c1-3-14(10-13-7-5-4-6-8-13)20-17-11-15(18)12(2)9-16(17)19/h4-9,11,14,20H,3,10H2,1-2H3.
What are the key properties of 2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline?
2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline has a molecular weight of 308.25 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline is sourced from PubChem (CID 104726531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).