[2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C19H21ClN2O — CID 10711405

IUPAC[2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCN(C)c1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIInChI=1S/C19H21ClN2O/c1-21(2)15-10-11-16(17(20)13-15)19(23)22-12-6-5-8-14-7-3-4-9-18(14)22/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3
InChIKeyQDSIDUDDIDQCIC-UHFFFAOYSA-N
MW328.84 g/mol
LogP4.39
Rot. Bonds2

About [2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

[2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 10711405) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is [2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID10711405
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name[2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCN(C)c1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIInChI=1S/C19H21ClN2O/c1-21(2)15-10-11-16(17(20)13-15)19(23)22-12-6-5-8-14-7-3-4-9-18(14)22/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3
InChIKeyQDSIDUDDIDQCIC-UHFFFAOYSA-N
XLogP4.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of [2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 10711405) is [2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for [2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is CN(C)c1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is QDSIDUDDIDQCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-21(2)15-10-11-16(17(20)13-15)19(23)22-12-6-5-8-14-7-3-4-9-18(14)22/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3.
What are the key properties of [2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
[2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 328.84 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(dimethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 10711405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).