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

C18H22N2 — CID 103980493

IUPACN-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESCc1ccc(NC2CCNCc3ccccc32)cc1C
InChIInChI=1S/C18H22N2/c1-13-7-8-16(11-14(13)2)20-18-9-10-19-12-15-5-3-4-6-17(15)18/h3-8,11,18-20H,9-10,12H2,1-2H3
InChIKeyHHTPYUMBGGUUFR-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.95
Rot. Bonds2

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

N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (PubChem CID 103980493) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
PubChem CID103980493
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC NameN-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
SMILESCc1ccc(NC2CCNCc3ccccc32)cc1C
InChIInChI=1S/C18H22N2/c1-13-7-8-16(11-14(13)2)20-18-9-10-19-12-15-5-3-4-6-17(15)18/h3-8,11,18-20H,9-10,12H2,1-2H3
InChIKeyHHTPYUMBGGUUFR-UHFFFAOYSA-N
XLogP3.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine (CID 103980493) is N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is Cc1ccc(NC2CCNCc3ccccc32)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
The InChIKey is HHTPYUMBGGUUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2/c1-13-7-8-16(11-14(13)2)20-18-9-10-19-12-15-5-3-4-6-17(15)18/h3-8,11,18-20H,9-10,12H2,1-2H3.
What are the key properties of N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine?
N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine has a molecular weight of 266.39 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine is sourced from PubChem (CID 103980493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).