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

C13H17FN2 — CID 79508380

IUPACN-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1cc(NC2=NCCCCC2)ccc1F
InChIInChI=1S/C13H17FN2/c1-10-9-11(6-7-12(10)14)16-13-5-3-2-4-8-15-13/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyGAFLOMLSXYUREI-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.52
Rot. Bonds1

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

N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79508380) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79508380
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC NameN-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1cc(NC2=NCCCCC2)ccc1F
InChIInChI=1S/C13H17FN2/c1-10-9-11(6-7-12(10)14)16-13-5-3-2-4-8-15-13/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyGAFLOMLSXYUREI-UHFFFAOYSA-N
XLogP3.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-fluoro-3-methoxyphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 114839431
N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21177472
N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide
CID 21176981
N-(3-iodophenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79507899
N-(4-methylphenyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 2443140
N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide
CID 53352250
N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrobromide
CID 42917018
N-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508850
ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate
CID 7059363
N-(2,6-dibromo-4-methylphenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508005
N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79507627
N-(2-bromo-5-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 82757023

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79508380) is N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is Cc1cc(NC2=NCCCCC2)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is GAFLOMLSXYUREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-10-9-11(6-7-12(10)14)16-13-5-3-2-4-8-15-13/h6-7,9H,2-5,8H2,1H3,(H,15,16).
What are the key properties of N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 220.29 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79508380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).