9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C11H14ClN — CID 11333043

IUPAC9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2c(Cl)cccc21
InChIInChI=1S/C11H14ClN/c1-8-7-13-6-5-10-9(8)3-2-4-11(10)12/h2-4,8,13H,5-7H2,1H3
InChIKeyHMGASYPJYKHVCW-UHFFFAOYSA-N
MW195.69 g/mol
LogP2.59
Rot. Bonds

About 9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 11333043) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is 9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID11333043
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC Name9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2c(Cl)cccc21
InChIInChI=1S/C11H14ClN/c1-8-7-13-6-5-10-9(8)3-2-4-11(10)12/h2-4,8,13H,5-7H2,1H3
InChIKeyHMGASYPJYKHVCW-UHFFFAOYSA-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 9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 11333043) is 9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is CC1CNCCc2c(Cl)cccc21.
What is the InChIKey of 9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is HMGASYPJYKHVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN/c1-8-7-13-6-5-10-9(8)3-2-4-11(10)12/h2-4,8,13H,5-7H2,1H3.
What are the key properties of 9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
9-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 9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 11333043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).