4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline

C16H17ClN2 — CID 115468950

IUPAC4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
SMILESNc1ccc(Cl)cc1N1CCCc2ccccc2C1
InChIInChI=1S/C16H17ClN2/c17-14-7-8-15(18)16(10-14)19-9-3-6-12-4-1-2-5-13(12)11-19/h1-2,4-5,7-8,10H,3,6,9,11,18H2
InChIKeyNWBLEIUCXZKWMJ-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.88
Rot. Bonds1

About 4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline

4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline (PubChem CID 115468950) has the molecular formula C16H17ClN2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
PubChem CID115468950
Molecular FormulaC16H17ClN2
Molecular Weight272.78 g/mol
Exact Mass272.11
IUPAC Name4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
SMILESNc1ccc(Cl)cc1N1CCCc2ccccc2C1
InChIInChI=1S/C16H17ClN2/c17-14-7-8-15(18)16(10-14)19-9-3-6-12-4-1-2-5-13(12)11-19/h1-2,4-5,7-8,10H,3,6,9,11,18H2
InChIKeyNWBLEIUCXZKWMJ-UHFFFAOYSA-N
XLogP3.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
The IUPAC name of 4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline (CID 115468950) is 4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline.
What is the SMILES notation for 4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
The canonical SMILES for 4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline is Nc1ccc(Cl)cc1N1CCCc2ccccc2C1.
What is the InChIKey of 4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
The InChIKey is NWBLEIUCXZKWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2/c17-14-7-8-15(18)16(10-14)19-9-3-6-12-4-1-2-5-13(12)11-19/h1-2,4-5,7-8,10H,3,6,9,11,18H2.
What are the key properties of 4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline has a molecular weight of 272.78 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline is sourced from PubChem (CID 115468950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).