2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide

C13H16BrCl2N3 — CID 45052783

IUPAC2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide
SMILESBr.Clc1cccc(Cl)c1N/N=C/C1=NCCCCC1
InChIInChI=1S/C13H15Cl2N3.BrH/c14-11-6-4-7-12(15)13(11)18-17-9-10-5-2-1-3-8-16-10;/h4,6-7,9,18H,1-3,5,8H2;1H/b17-9+;
InChIKeyLURXYDZKFDRZGM-WWIHJBQESA-N
MW365.10 g/mol
LogP4.98
Rot. Bonds3

About 2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide

2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide (PubChem CID 45052783) has the molecular formula C13H16BrCl2N3 and a molecular weight of 365.10 g/mol. Its IUPAC name is 2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide.

Molecular Properties

Compound Name2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide
PubChem CID45052783
Molecular FormulaC13H16BrCl2N3
Molecular Weight365.10 g/mol
Exact Mass362.99
IUPAC Name2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide
SMILESBr.Clc1cccc(Cl)c1N/N=C/C1=NCCCCC1
InChIInChI=1S/C13H15Cl2N3.BrH/c14-11-6-4-7-12(15)13(11)18-17-9-10-5-2-1-3-8-16-10;/h4,6-7,9,18H,1-3,5,8H2;1H/b17-9+;
InChIKeyLURXYDZKFDRZGM-WWIHJBQESA-N
XLogP4.98
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.10
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide?
The IUPAC name of 2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide (CID 45052783) is 2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide.
What is the SMILES notation for 2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide?
The canonical SMILES for 2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide is Br.Clc1cccc(Cl)c1N/N=C/C1=NCCCCC1.
What is the InChIKey of 2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide?
The InChIKey is LURXYDZKFDRZGM-WWIHJBQESA-N. The full InChI is InChI=1S/C13H15Cl2N3.BrH/c14-11-6-4-7-12(15)13(11)18-17-9-10-5-2-1-3-8-16-10;/h4,6-7,9,18H,1-3,5,8H2;1H/b17-9+;.
What are the key properties of 2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide?
2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide has a molecular weight of 365.10 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide is sourced from PubChem (CID 45052783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).