2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine

C10H16N2 — CID 172719182

IUPAC2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine
SMILESNC1CCC2CC=CC=C2NC1
InChIInChI=1S/C10H16N2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-2,4,8-9,12H,3,5-7,11H2
InChIKeyGGRZHGDAIDLCNB-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.16
Rot. Bonds

About 2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine

2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine (PubChem CID 172719182) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine.

Molecular Properties

Compound Name2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine
PubChem CID172719182
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine
SMILESNC1CCC2CC=CC=C2NC1
InChIInChI=1S/C10H16N2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-2,4,8-9,12H,3,5-7,11H2
InChIKeyGGRZHGDAIDLCNB-UHFFFAOYSA-N
XLogP1.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1,3,4,5,5a,6-hexahydro-1-benzazepin-2-one
CID 172713565
2,3,3a,4-tetrahydro-1H-indazole
CID 22078070
2,3,3a,4-tetrahydro-1H-indole;1H-indole
CID 174827013
ethyl 2,3,3a,4-tetrahydro-1H-indole-2-carboxylate
CID 154520896
2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione
CID 175194064
3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one
CID 19845922
2,3,3a,4-tetrahydro-1H-indazole;1H-pyrazole
CID 68504611
N-(2-methylphenyl)-1,2,3,4,4a,5-hexahydroquinoline-3-carboxamide
CID 154124830
3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate
CID 156773047
2,3,3a,4-tetrahydro-1H-benzimidazole-2-thiol
CID 87279684
1-[2-(2,3,3a,4-tetrahydro-1H-inden-1-yl)ethyl]-2,3,3a,4-tetrahydro-1H-indene;dihydrochloride
CID 172863415
4-(1H-imidazol-2-yl)cyclohexan-1-amine
CID 45120658

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine?
The IUPAC name of 2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine (CID 172719182) is 2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine.
What is the SMILES notation for 2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine?
The canonical SMILES for 2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine is NC1CCC2CC=CC=C2NC1.
What is the InChIKey of 2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine?
The InChIKey is GGRZHGDAIDLCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-2,4,8-9,12H,3,5-7,11H2.
What are the key properties of 2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine?
2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine has a molecular weight of 164.25 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine is sourced from PubChem (CID 172719182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).