2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline

C16H23Cl2N — CID 112681827

IUPAC2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCC1(C)CC(Nc2ccc(Cl)cc2Cl)CC(C)(C)C1
InChIInChI=1S/C16H23Cl2N/c1-15(2)8-12(9-16(3,4)10-15)19-14-6-5-11(17)7-13(14)18/h5-7,12,19H,8-10H2,1-4H3
InChIKeyCVCFLGKOFWWVEZ-UHFFFAOYSA-N
MW300.27 g/mol
LogP6.01
Rot. Bonds2

About 2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline

2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline (PubChem CID 112681827) has the molecular formula C16H23Cl2N and a molecular weight of 300.27 g/mol. Its IUPAC name is 2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline.

Molecular Properties

Compound Name2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
PubChem CID112681827
Molecular FormulaC16H23Cl2N
Molecular Weight300.27 g/mol
Exact Mass299.12
IUPAC Name2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCC1(C)CC(Nc2ccc(Cl)cc2Cl)CC(C)(C)C1
InChIInChI=1S/C16H23Cl2N/c1-15(2)8-12(9-16(3,4)10-15)19-14-6-5-11(17)7-13(14)18/h5-7,12,19H,8-10H2,1-4H3
InChIKeyCVCFLGKOFWWVEZ-UHFFFAOYSA-N
XLogP6.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.27
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The IUPAC name of 2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline (CID 112681827) is 2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline.
What is the SMILES notation for 2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The canonical SMILES for 2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline is CC1(C)CC(Nc2ccc(Cl)cc2Cl)CC(C)(C)C1.
What is the InChIKey of 2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The InChIKey is CVCFLGKOFWWVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N/c1-15(2)8-12(9-16(3,4)10-15)19-14-6-5-11(17)7-13(14)18/h5-7,12,19H,8-10H2,1-4H3.
What are the key properties of 2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline has a molecular weight of 300.27 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(3,3,5,5-tetramethylcyclohexyl)aniline is sourced from PubChem (CID 112681827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).