N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine

C16H17BrN2 — CID 103980512

IUPACN-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESBrc1cccc(NC2CCNCc3ccccc32)c1
InChIInChI=1S/C16H17BrN2/c17-13-5-3-6-14(10-13)19-16-8-9-18-11-12-4-1-2-7-15(12)16/h1-7,10,16,18-19H,8-9,11H2
InChIKeyACOMUANDWCBWEO-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.10
Rot. Bonds2

About N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine

N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (PubChem CID 103980512) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
PubChem CID103980512
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC NameN-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESBrc1cccc(NC2CCNCc3ccccc32)c1
InChIInChI=1S/C16H17BrN2/c17-13-5-3-6-14(10-13)19-16-8-9-18-11-12-4-1-2-7-15(12)16/h1-7,10,16,18-19H,8-9,11H2
InChIKeyACOMUANDWCBWEO-UHFFFAOYSA-N
XLogP4.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The IUPAC name of N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (CID 103980512) is N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.
What is the SMILES notation for N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The canonical SMILES for N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is Brc1cccc(NC2CCNCc3ccccc32)c1.
What is the InChIKey of N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The InChIKey is ACOMUANDWCBWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2/c17-13-5-3-6-14(10-13)19-16-8-9-18-11-12-4-1-2-7-15(12)16/h1-7,10,16,18-19H,8-9,11H2.
What are the key properties of N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine has a molecular weight of 317.23 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is sourced from PubChem (CID 103980512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).