4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol

C13H19ClN2O2 — CID 82625661

IUPAC4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol
SMILESCOc1ccc2c(c1Cl)CC(O)(CN)CCN2C
InChIInChI=1S/C13H19ClN2O2/c1-16-6-5-13(17,8-15)7-9-10(16)3-4-11(18-2)12(9)14/h3-4,17H,5-8,15H2,1-2H3
InChIKeyJAZDZRZGTRQAIW-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.42
Rot. Bonds2

About 4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol

4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol (PubChem CID 82625661) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol.

Molecular Properties

Compound Name4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol
PubChem CID82625661
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol
SMILESCOc1ccc2c(c1Cl)CC(O)(CN)CCN2C
InChIInChI=1S/C13H19ClN2O2/c1-16-6-5-13(17,8-15)7-9-10(16)3-4-11(18-2)12(9)14/h3-4,17H,5-8,15H2,1-2H3
InChIKeyJAZDZRZGTRQAIW-UHFFFAOYSA-N
XLogP1.42
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol?
The IUPAC name of 4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol (CID 82625661) is 4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol.
What is the SMILES notation for 4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol?
The canonical SMILES for 4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol is COc1ccc2c(c1Cl)CC(O)(CN)CCN2C.
What is the InChIKey of 4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol?
The InChIKey is JAZDZRZGTRQAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-16-6-5-13(17,8-15)7-9-10(16)3-4-11(18-2)12(9)14/h3-4,17H,5-8,15H2,1-2H3.
What are the key properties of 4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol?
4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol has a molecular weight of 270.76 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-chloro-7-methoxy-1-methyl-3,5-dihydro-2H-1-benzazepin-4-ol is sourced from PubChem (CID 82625661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).