N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C18H20FNO — CID 43764151

IUPACN-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(F)cc1NC1CCCOc2c(C)cccc21
InChIInChI=1S/C18H20FNO/c1-12-8-9-14(19)11-17(12)20-16-7-4-10-21-18-13(2)5-3-6-15(16)18/h3,5-6,8-9,11,16,20H,4,7,10H2,1-2H3
InChIKeyCQPURNPQISDMCY-UHFFFAOYSA-N
MW285.36 g/mol
LogP4.77
Rot. Bonds2

About N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43764151) has the molecular formula C18H20FNO and a molecular weight of 285.36 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43764151
Molecular FormulaC18H20FNO
Molecular Weight285.36 g/mol
Exact Mass285.15
IUPAC NameN-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(F)cc1NC1CCCOc2c(C)cccc21
InChIInChI=1S/C18H20FNO/c1-12-8-9-14(19)11-17(12)20-16-7-4-10-21-18-13(2)5-3-6-15(16)18/h3,5-6,8-9,11,16,20H,4,7,10H2,1-2H3
InChIKeyCQPURNPQISDMCY-UHFFFAOYSA-N
XLogP4.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43765820
N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763270
1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine
CID 104955892
8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43764933
N-(5-fluoro-2-methylphenyl)-2,3-dihydro-1H-inden-1-amine
CID 43195451
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43755542
N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide
CID 102676080
N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43756033
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
9-methyl-N-(3-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773923
N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148821

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43764151) is N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1ccc(F)cc1NC1CCCOc2c(C)cccc21.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is CQPURNPQISDMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO/c1-12-8-9-14(19)11-17(12)20-16-7-4-10-21-18-13(2)5-3-6-15(16)18/h3,5-6,8-9,11,16,20H,4,7,10H2,1-2H3.
What are the key properties of N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 285.36 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43764151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).