2-chloro-3-methyl-5-phenylmethoxy-3H-azepine

C14H14ClNO — CID 123424115

IUPAC2-chloro-3-methyl-5-phenylmethoxy-3H-azepine
SMILESCC1C=C(OCc2ccccc2)C=CN=C1Cl
InChIInChI=1S/C14H14ClNO/c1-11-9-13(7-8-16-14(11)15)17-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3
InChIKeyXAVULYRLHPLDOW-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.89
Rot. Bonds3

About 2-chloro-3-methyl-5-phenylmethoxy-3H-azepine

2-chloro-3-methyl-5-phenylmethoxy-3H-azepine (PubChem CID 123424115) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 2-chloro-3-methyl-5-phenylmethoxy-3H-azepine.

Molecular Properties

Compound Name2-chloro-3-methyl-5-phenylmethoxy-3H-azepine
PubChem CID123424115
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name2-chloro-3-methyl-5-phenylmethoxy-3H-azepine
SMILESCC1C=C(OCc2ccccc2)C=CN=C1Cl
InChIInChI=1S/C14H14ClNO/c1-11-9-13(7-8-16-14(11)15)17-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3
InChIKeyXAVULYRLHPLDOW-UHFFFAOYSA-N
XLogP3.89
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-5-phenylmethoxy-3H-azepine?
The IUPAC name of 2-chloro-3-methyl-5-phenylmethoxy-3H-azepine (CID 123424115) is 2-chloro-3-methyl-5-phenylmethoxy-3H-azepine.
What is the SMILES notation for 2-chloro-3-methyl-5-phenylmethoxy-3H-azepine?
The canonical SMILES for 2-chloro-3-methyl-5-phenylmethoxy-3H-azepine is CC1C=C(OCc2ccccc2)C=CN=C1Cl.
What is the InChIKey of 2-chloro-3-methyl-5-phenylmethoxy-3H-azepine?
The InChIKey is XAVULYRLHPLDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-11-9-13(7-8-16-14(11)15)17-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3.
What are the key properties of 2-chloro-3-methyl-5-phenylmethoxy-3H-azepine?
2-chloro-3-methyl-5-phenylmethoxy-3H-azepine has a molecular weight of 247.72 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-5-phenylmethoxy-3H-azepine is sourced from PubChem (CID 123424115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).