(5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C11H14ClN — CID 23652278

IUPAC(5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@@H]1CNCCc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyXTTZERNUQAFMOF-MRVPVSSYSA-N
MW195.69 g/mol
LogP2.59
Rot. Bonds

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

(5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 23652278) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is (5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name(5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID23652278
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC Name(5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@@H]1CNCCc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyXTTZERNUQAFMOF-MRVPVSSYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of (5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 23652278) is (5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for (5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for (5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is C[C@@H]1CNCCc2ccc(Cl)cc21.
What is the InChIKey of (5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is XTTZERNUQAFMOF-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of (5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
(5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 195.69 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 23652278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).