3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine

C18H17Cl2NO — CID 91015643

IUPAC3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine
SMILESClc1ccc(OCCC2C=Nc3ccccc3CC2)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO/c19-15-7-8-18(16(20)11-15)22-10-9-13-5-6-14-3-1-2-4-17(14)21-12-13/h1-4,7-8,11-13H,5-6,9-10H2
InChIKeyHOBSMSYBYVKCLJ-UHFFFAOYSA-N
MW334.25 g/mol
LogP5.73
Rot. Bonds4

About 3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine

3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine (PubChem CID 91015643) has the molecular formula C18H17Cl2NO and a molecular weight of 334.25 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine
PubChem CID91015643
Molecular FormulaC18H17Cl2NO
Molecular Weight334.25 g/mol
Exact Mass333.07
IUPAC Name3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine
SMILESClc1ccc(OCCC2C=Nc3ccccc3CC2)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO/c19-15-7-8-18(16(20)11-15)22-10-9-13-5-6-14-3-1-2-4-17(14)21-12-13/h1-4,7-8,11-13H,5-6,9-10H2
InChIKeyHOBSMSYBYVKCLJ-UHFFFAOYSA-N
XLogP5.73
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.25
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(2,4-dichlorophenoxy)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 59347425
2-[2-(2,4-dichlorophenoxy)ethoxy]aniline
CID 39418958
(3R)-3-[2-(2,4-dichlorophenoxy)ethyl]piperidine
CID 86320969
bis[2-(2,4-dichlorophenoxy)ethyl]-trihydroxy-λ5-phosphane
CID 67683107
tris[2-(2,4-dichlorophenoxy)ethyl]azanium
CID 2317161
1,4-dichloro-2-(2-cyclohexylethoxy)benzene
CID 114193047
4-[3-(2,4-dichlorophenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673180
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
8-[2-(2,4-dichlorophenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61233711
2-[1-[2-(2,4-dichlorophenoxy)ethyl]piperidin-2-yl]ethanol
CID 60690332
2-[cyclobutyl-[2-(2,4-dichlorophenoxy)ethyl]amino]ethanol
CID 102676706
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine (CID 91015643) is 3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine is Clc1ccc(OCCC2C=Nc3ccccc3CC2)c(Cl)c1.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine?
The InChIKey is HOBSMSYBYVKCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO/c19-15-7-8-18(16(20)11-15)22-10-9-13-5-6-14-3-1-2-4-17(14)21-12-13/h1-4,7-8,11-13H,5-6,9-10H2.
What are the key properties of 3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine?
3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine has a molecular weight of 334.25 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)ethyl]-4,5-dihydro-3H-1-benzazepine is sourced from PubChem (CID 91015643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).