3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine

C13H15Cl2N — CID 71541098

IUPAC3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCN1CC=CCC(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H15Cl2N/c1-16-7-3-2-4-11(9-16)10-5-6-12(14)13(15)8-10/h2-3,5-6,8,11H,4,7,9H2,1H3
InChIKeyNTSBDQLGAZMMFC-UHFFFAOYSA-N
MW256.18 g/mol
LogP3.97
Rot. Bonds1

About 3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine

3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine (PubChem CID 71541098) has the molecular formula C13H15Cl2N and a molecular weight of 256.18 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine
PubChem CID71541098
Molecular FormulaC13H15Cl2N
Molecular Weight256.18 g/mol
Exact Mass255.06
IUPAC Name3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCN1CC=CCC(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H15Cl2N/c1-16-7-3-2-4-11(9-16)10-5-6-12(14)13(15)8-10/h2-3,5-6,8,11H,4,7,9H2,1H3
InChIKeyNTSBDQLGAZMMFC-UHFFFAOYSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-1-pyrrolidineethanamine
CID 126388
N1-(2-(3,4-Dichlorophenyl)ethyl)-N1,N2,N2-trimethyl-1,2-ethanediamine
CID 188914
1-(2-(3,4-Dichlorophenyl)ethyl)-4-methylpiperazine
CID 574780
(RS/SR)-2-[1-(3,4-dichlorophenyl)butyl]piperidine
CID 16102764
1-[2-(3,4-Dichlorophenyl)ethyl]-4-propylpiperazine
CID 587944
Lauryldimethyl-3,4-dichlorobenzylammonium chloride
CID 7605
BD 1063 Dihydrochloride
CID 11617161
(2-Azepan-1-yl-ethyl)-[2-(3,4-dichloro-phenyl)-ethyl]-methyl-amine
CID 5026275
1-Pyrrolidineethanamine, N-(2-(3,4-dichlorophenyl)ethyl)-N-ethyl-
CID 9796923
[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(1-methyl-2-pyrrolidin-1-yl-ethyl)-amine
CID 15113312
(3,4-Dichloro-benzyl)-methyl-(2-pyrrolidin-1-yl-ethyl)-amine
CID 15113313
1-Butyl-4-[2-(3,4-dichloro-phenyl)-ethyl]-piperazine
CID 44313950

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine (CID 71541098) is 3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine is CN1CC=CCC(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine?
The InChIKey is NTSBDQLGAZMMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N/c1-16-7-3-2-4-11(9-16)10-5-6-12(14)13(15)8-10/h2-3,5-6,8,11H,4,7,9H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine?
3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine has a molecular weight of 256.18 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 71541098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).