7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine

C15H22ClN — CID 90745273

IUPAC7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine
SMILESCCC1(C)CCc2cc(CCCl)ccc2NC1
InChIInChI=1S/C15H22ClN/c1-3-15(2)8-6-13-10-12(7-9-16)4-5-14(13)17-11-15/h4-5,10,17H,3,6-9,11H2,1-2H3
InChIKeyJCIJLNGNQXUVMA-UHFFFAOYSA-N
MW251.80 g/mol
LogP4.24
Rot. Bonds3

About 7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine

7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine (PubChem CID 90745273) has the molecular formula C15H22ClN and a molecular weight of 251.80 g/mol. Its IUPAC name is 7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine
PubChem CID90745273
Molecular FormulaC15H22ClN
Molecular Weight251.80 g/mol
Exact Mass251.14
IUPAC Name7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine
SMILESCCC1(C)CCc2cc(CCCl)ccc2NC1
InChIInChI=1S/C15H22ClN/c1-3-15(2)8-6-13-10-12(7-9-16)4-5-14(13)17-11-15/h4-5,10,17H,3,6-9,11H2,1-2H3
InChIKeyJCIJLNGNQXUVMA-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-ethyl-2-methyl-3,4-dihydro-1H-quinoline
CID 84723056
3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 170778877
2-(2,3-dihydro-1H-indol-5-yl)-N,N-diethylethanamine
CID 82255784
3-(2,3-dihydro-1H-indol-5-yl)-N-methylpropan-1-amine
CID 115105456
(2,2-dimethyl-3,4-dihydro-1H-quinolin-6-yl)methanol
CID 15720423
6-[2-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydroquinoline
CID 63968254
6-(3-chloropropyl)-3-methyl-1,2,3,4-tetrahydroquinoline
CID 141087236
6-(3,3-dimethylbutyl)-1,2,3,4-tetrahydroquinoline
CID 106778864
8-[2-(2,3-dihydro-1H-indol-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 82255757
3,5-diethyl-3-methyl-1,2-dihydroindole
CID 165441920
3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine
CID 143347469
N-(2,3-dihydro-1H-indol-5-ylmethyl)-N-ethylethanamine
CID 22898575

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine (CID 90745273) is 7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine is CCC1(C)CCc2cc(CCCl)ccc2NC1.
What is the InChIKey of 7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine?
The InChIKey is JCIJLNGNQXUVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN/c1-3-15(2)8-6-13-10-12(7-9-16)4-5-14(13)17-11-15/h4-5,10,17H,3,6-9,11H2,1-2H3.
What are the key properties of 7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine?
7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine has a molecular weight of 251.80 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 90745273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).