(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane

C13H20ClN — CID 143007161

IUPAC(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane
SMILESCC.C[C@H]1CNCCc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClN.C2H6/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;1-2/h2-3,6,8,13H,4-5,7H2,1H3;1-2H3/t8-;/m0./s1
InChIKeySJSRPQPTNKQGHG-QRPNPIFTSA-N
MW225.76 g/mol
LogP3.62
Rot. Bonds

About (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane

(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane (PubChem CID 143007161) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane.

Molecular Properties

Compound Name(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane
PubChem CID143007161
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane
SMILESCC.C[C@H]1CNCCc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClN.C2H6/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;1-2/h2-3,6,8,13H,4-5,7H2,1H3;1-2H3/t8-;/m0./s1
InChIKeySJSRPQPTNKQGHG-QRPNPIFTSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10465263
(5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 23652278
(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;hydrochloride
CID 11658859
(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride
CID 66613234
bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid
CID 56848951
7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol
CID 10058548
N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 159143728
(1R)-7-chloro-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 94365199
(5R)-7,8-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773649
5-methyl-7-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11310932
7,9-dichloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11160564
(5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid
CID 91212770

Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane?
The IUPAC name of (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane (CID 143007161) is (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane.
What is the SMILES notation for (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane?
The canonical SMILES for (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane is CC.C[C@H]1CNCCc2ccc(Cl)cc21.
What is the InChIKey of (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane?
The InChIKey is SJSRPQPTNKQGHG-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H14ClN.C2H6/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;1-2/h2-3,6,8,13H,4-5,7H2,1H3;1-2H3/t8-;/m0./s1.
What are the key properties of (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane?
(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane has a molecular weight of 225.76 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane is sourced from PubChem (CID 143007161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).