1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine

C14H19Cl3N2 — CID 65074238

IUPAC1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine
SMILESCCN1CCCC(Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C14H19Cl3N2/c1-2-19-6-3-4-11(5-7-19)18-14-12(16)8-10(15)9-13(14)17/h8-9,11,18H,2-7H2,1H3
InChIKeyMJSWTMQLBSOTDV-UHFFFAOYSA-N
MW321.68 g/mol
LogP4.93
Rot. Bonds3

About 1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine

1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine (PubChem CID 65074238) has the molecular formula C14H19Cl3N2 and a molecular weight of 321.68 g/mol. Its IUPAC name is 1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine.

Molecular Properties

Compound Name1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine
PubChem CID65074238
Molecular FormulaC14H19Cl3N2
Molecular Weight321.68 g/mol
Exact Mass320.06
IUPAC Name1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine
SMILESCCN1CCCC(Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C14H19Cl3N2/c1-2-19-6-3-4-11(5-7-19)18-14-12(16)8-10(15)9-13(14)17/h8-9,11,18H,2-7H2,1H3
InChIKeyMJSWTMQLBSOTDV-UHFFFAOYSA-N
XLogP4.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.68
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2,6-dichlorophenyl)-1-ethylpiperidin-4-amine
CID 28993181
2,4,6-trichloro-N-cyclobutylaniline
CID 63425611
N-(4-bromo-3-chlorophenyl)-1-ethylazepan-4-amine
CID 107619168
N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine
CID 65074435
N-(2,6-difluorophenyl)-1-ethylazepan-4-amine
CID 65074729
N-(2,3-dichlorophenyl)-1-ethylazepan-4-amine
CID 65074283
N-(2-chloro-5-methylsulfonylphenyl)-1-ethylazepan-4-amine
CID 65074551
1-ethyl-N-(2,4,6-trimethylphenyl)piperidin-4-amine
CID 54861532
4-chloro-3-[(1-ethylazepan-4-yl)amino]benzamide
CID 65074007
1-ethyl-N-(1,3,5-trimethylpyrazol-4-yl)azepan-4-amine
CID 65072552
N-(5-bromo-2-fluorophenyl)-1-ethylazepan-4-amine
CID 65074592
1-[4-(2,4,6-trichloroanilino)piperidin-1-yl]ethanone
CID 43773654

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine?
The IUPAC name of 1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine (CID 65074238) is 1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine.
What is the SMILES notation for 1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine?
The canonical SMILES for 1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine is CCN1CCCC(Nc2c(Cl)cc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine?
The InChIKey is MJSWTMQLBSOTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3N2/c1-2-19-6-3-4-11(5-7-19)18-14-12(16)8-10(15)9-13(14)17/h8-9,11,18H,2-7H2,1H3.
What are the key properties of 1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine?
1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine has a molecular weight of 321.68 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2,4,6-trichlorophenyl)azepan-4-amine is sourced from PubChem (CID 65074238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).