4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine

C10H14N2 — CID 91203258

IUPAC4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine
SMILESNC1CCC=NC2C=CC=CC12
InChIInChI=1S/C10H14N2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6-10H,3,5,11H2
InChIKeyZMOBTQIAQZRKOL-UHFFFAOYSA-N
MW162.24 g/mol
LogP1.29
Rot. Bonds

About 4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine

4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine (PubChem CID 91203258) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine.

Molecular Properties

Compound Name4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine
PubChem CID91203258
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine
SMILESNC1CCC=NC2C=CC=CC12
InChIInChI=1S/C10H14N2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6-10H,3,5,11H2
InChIKeyZMOBTQIAQZRKOL-UHFFFAOYSA-N
XLogP1.29
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine?
The IUPAC name of 4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine (CID 91203258) is 4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine.
What is the SMILES notation for 4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine?
The canonical SMILES for 4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine is NC1CCC=NC2C=CC=CC12.
What is the InChIKey of 4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine?
The InChIKey is ZMOBTQIAQZRKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6-10H,3,5,11H2.
What are the key properties of 4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine?
4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine has a molecular weight of 162.24 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5a,9a-tetrahydro-3H-1-benzazepin-5-amine is sourced from PubChem (CID 91203258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).