1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride

C19H20ClNO2 — CID 68667156

IUPAC1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C)cc1.Cl
InChIInChI=1S/C19H19NO2.ClH/c1-13-3-5-14(6-4-13)15-7-8-18-17(11-15)12-16(19(21)22)9-10-20(18)2;/h3-8,11-12H,9-10H2,1-2H3,(H,21,22);1H
InChIKeyFMOHXMZZCHKEMS-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.39
Rot. Bonds2

About 1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride

1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride (PubChem CID 68667156) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride
PubChem CID68667156
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C)cc1.Cl
InChIInChI=1S/C19H19NO2.ClH/c1-13-3-5-14(6-4-13)15-7-8-18-17(11-15)12-16(19(21)22)9-10-20(18)2;/h3-8,11-12H,9-10H2,1-2H3,(H,21,22);1H
InChIKeyFMOHXMZZCHKEMS-UHFFFAOYSA-N
XLogP4.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride (CID 68667156) is 1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C)cc1.Cl.
What is the InChIKey of 1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride?
The InChIKey is FMOHXMZZCHKEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2.ClH/c1-13-3-5-14(6-4-13)15-7-8-18-17(11-15)12-16(19(21)22)9-10-20(18)2;/h3-8,11-12H,9-10H2,1-2H3,(H,21,22);1H.
What are the key properties of 1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride?
1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride has a molecular weight of 329.83 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 68667156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).