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

C16H17BrN2 — CID 63152740

IUPAC3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
SMILESNc1ccc(N2CCCc3ccccc3C2)c(Br)c1
InChIInChI=1S/C16H17BrN2/c17-15-10-14(18)7-8-16(15)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
InChIKeyUATARNZRGWAMMY-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.98
Rot. Bonds1

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

3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline (PubChem CID 63152740) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
PubChem CID63152740
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC Name3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
SMILESNc1ccc(N2CCCc3ccccc3C2)c(Br)c1
InChIInChI=1S/C16H17BrN2/c17-15-10-14(18)7-8-16(15)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
InChIKeyUATARNZRGWAMMY-UHFFFAOYSA-N
XLogP3.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
The IUPAC name of 3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline (CID 63152740) is 3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline.
What is the SMILES notation for 3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
The canonical SMILES for 3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline is Nc1ccc(N2CCCc3ccccc3C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
The InChIKey is UATARNZRGWAMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2/c17-15-10-14(18)7-8-16(15)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 3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline has a molecular weight of 317.23 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline is sourced from PubChem (CID 63152740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).