3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline

C18H23ClN2 — CID 63551401

IUPAC3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline
SMILESCCNCc1c(Cl)cccc1N(CC)c1ccc(C)cc1
InChIInChI=1S/C18H23ClN2/c1-4-20-13-16-17(19)7-6-8-18(16)21(5-2)15-11-9-14(3)10-12-15/h6-12,20H,4-5,13H2,1-3H3
InChIKeyLAWPYCNISGVEHO-UHFFFAOYSA-N
MW302.85 g/mol
LogP4.92
Rot. Bonds6

About 3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline

3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline (PubChem CID 63551401) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline.

Molecular Properties

Compound Name3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline
PubChem CID63551401
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline
SMILESCCNCc1c(Cl)cccc1N(CC)c1ccc(C)cc1
InChIInChI=1S/C18H23ClN2/c1-4-20-13-16-17(19)7-6-8-18(16)21(5-2)15-11-9-14(3)10-12-15/h6-12,20H,4-5,13H2,1-3H3
InChIKeyLAWPYCNISGVEHO-UHFFFAOYSA-N
XLogP4.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline?
The IUPAC name of 3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline (CID 63551401) is 3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline.
What is the SMILES notation for 3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline?
The canonical SMILES for 3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline is CCNCc1c(Cl)cccc1N(CC)c1ccc(C)cc1.
What is the InChIKey of 3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline?
The InChIKey is LAWPYCNISGVEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-4-20-13-16-17(19)7-6-8-18(16)21(5-2)15-11-9-14(3)10-12-15/h6-12,20H,4-5,13H2,1-3H3.
What are the key properties of 3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline?
3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline has a molecular weight of 302.85 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-2-(ethylaminomethyl)-N-(4-methylphenyl)aniline is sourced from PubChem (CID 63551401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).