N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide

C14H21BrN2 — CID 42917018

IUPACN-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide
SMILESBr.Cc1cccc(C)c1NC1=NCCCCC1
InChIInChI=1S/C14H20N2.BrH/c1-11-7-6-8-12(2)14(11)16-13-9-4-3-5-10-15-13;/h6-8H,3-5,9-10H2,1-2H3,(H,15,16);1H
InChIKeyZNAGBRLGTZZURG-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.27
Rot. Bonds1

About N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide

N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide (PubChem CID 42917018) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide
PubChem CID42917018
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC NameN-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide
SMILESBr.Cc1cccc(C)c1NC1=NCCCCC1
InChIInChI=1S/C14H20N2.BrH/c1-11-7-6-8-12(2)14(11)16-13-9-4-3-5-10-15-13;/h6-8H,3-5,9-10H2,1-2H3,(H,15,16);1H
InChIKeyZNAGBRLGTZZURG-UHFFFAOYSA-N
XLogP4.27
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide?
The IUPAC name of N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide (CID 42917018) is N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide?
The canonical SMILES for N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide is Br.Cc1cccc(C)c1NC1=NCCCCC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide?
The InChIKey is ZNAGBRLGTZZURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.BrH/c1-11-7-6-8-12(2)14(11)16-13-9-4-3-5-10-15-13;/h6-8H,3-5,9-10H2,1-2H3,(H,15,16);1H.
What are the key properties of N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide?
N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide has a molecular weight of 297.24 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide is sourced from PubChem (CID 42917018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).