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

C18H19ClN2O — CID 10519373

IUPAC[2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCNc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIInChI=1S/C18H19ClN2O/c1-20-14-9-10-15(16(19)12-14)18(22)21-11-5-4-7-13-6-2-3-8-17(13)21/h2-3,6,8-10,12,20H,4-5,7,11H2,1H3
InChIKeyXSUDYNVYDAZLEO-UHFFFAOYSA-N
MW314.82 g/mol
LogP4.36
Rot. Bonds2

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

[2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 10519373) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is [2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID10519373
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name[2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCNc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIInChI=1S/C18H19ClN2O/c1-20-14-9-10-15(16(19)12-14)18(22)21-11-5-4-7-13-6-2-3-8-17(13)21/h2-3,6,8-10,12,20H,4-5,7,11H2,1H3
InChIKeyXSUDYNVYDAZLEO-UHFFFAOYSA-N
XLogP4.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of [2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 10519373) is [2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for [2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is CNc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is XSUDYNVYDAZLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-20-14-9-10-15(16(19)12-14)18(22)21-11-5-4-7-13-6-2-3-8-17(13)21/h2-3,6,8-10,12,20H,4-5,7,11H2,1H3.
What are the key properties of [2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
[2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 314.82 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(methylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 10519373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).