N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide

C13H18BrN2- — CID 21176981

IUPACN-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide
SMILESCc1ccc(NC2=NCCCCC2)cc1.[Br-]
InChIInChI=1S/C13H18N2.BrH/c1-11-6-8-12(9-7-11)15-13-5-3-2-4-10-14-13;/h6-9H,2-5,10H2,1H3,(H,14,15);1H/p-1
InChIKeyYPIRSCAJIGAHNL-UHFFFAOYSA-M
MW282.20 g/mol
LogP0.38
Rot. Bonds1

About N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide

N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide (PubChem CID 21176981) has the molecular formula C13H18BrN2- and a molecular weight of 282.20 g/mol. Its IUPAC name is N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide
PubChem CID21176981
Molecular FormulaC13H18BrN2-
Molecular Weight282.20 g/mol
Exact Mass281.07
IUPAC NameN-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide
SMILESCc1ccc(NC2=NCCCCC2)cc1.[Br-]
InChIInChI=1S/C13H18N2.BrH/c1-11-6-8-12(9-7-11)15-13-5-3-2-4-10-14-13;/h6-9H,2-5,10H2,1H3,(H,14,15);1H/p-1
InChIKeyYPIRSCAJIGAHNL-UHFFFAOYSA-M
XLogP0.38
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21177472
N-(4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 2443140
N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 659842
4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride
CID 171109448
4-(2,3,4,5-tetrahydropyridin-6-ylamino)phenol
CID 115018233
N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79508380
N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79507627
N-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508850
N-(3-bromo-5-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 107583151
N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 112724119
N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 82757023
4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 3899892

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide?
The IUPAC name of N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide (CID 21176981) is N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide.
What is the SMILES notation for N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide?
The canonical SMILES for N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide is Cc1ccc(NC2=NCCCCC2)cc1.[Br-].
What is the InChIKey of N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide?
The InChIKey is YPIRSCAJIGAHNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18N2.BrH/c1-11-6-8-12(9-7-11)15-13-5-3-2-4-10-14-13;/h6-9H,2-5,10H2,1H3,(H,14,15);1H/p-1.
What are the key properties of N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide?
N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide has a molecular weight of 282.20 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide is sourced from PubChem (CID 21176981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).