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

C18H21NO — CID 43765820

IUPAC9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(NC2CCCOc3c(C)cccc32)cc1
InChIInChI=1S/C18H21NO/c1-13-8-10-15(11-9-13)19-17-7-4-12-20-18-14(2)5-3-6-16(17)18/h3,5-6,8-11,17,19H,4,7,12H2,1-2H3
InChIKeyJRVGXVWRPWIIHC-UHFFFAOYSA-N
MW267.37 g/mol
LogP4.63
Rot. Bonds2

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

9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43765820) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43765820
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(NC2CCCOc3c(C)cccc32)cc1
InChIInChI=1S/C18H21NO/c1-13-8-10-15(11-9-13)19-17-7-4-12-20-18-14(2)5-3-6-16(17)18/h3,5-6,8-11,17,19H,4,7,12H2,1-2H3
InChIKeyJRVGXVWRPWIIHC-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-5-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridin-2-one
CID 60932042
N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43755542
N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43764151
N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43756033
9-methyl-N-(3-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773923
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine
CID 104955892
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol
CID 93282055
N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81395681

Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43765820) is 9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1ccc(NC2CCCOc3c(C)cccc32)cc1.
What is the InChIKey of 9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is JRVGXVWRPWIIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-13-8-10-15(11-9-13)19-17-7-4-12-20-18-14(2)5-3-6-16(17)18/h3,5-6,8-11,17,19H,4,7,12H2,1-2H3.
What are the key properties of 9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 267.37 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43765820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).