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

C16H25NO2 — CID 115728667

IUPACN-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOC(C)(C)CNC1CCCOc2c(C)cccc21
InChIInChI=1S/C16H25NO2/c1-12-7-5-8-13-14(9-6-10-19-15(12)13)17-11-16(2,3)18-4/h5,7-8,14,17H,6,9-11H2,1-4H3
InChIKeyOVPNPGOLLVOBBG-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.22
Rot. Bonds4

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

N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 115728667) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID115728667
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC NameN-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOC(C)(C)CNC1CCCOc2c(C)cccc21
InChIInChI=1S/C16H25NO2/c1-12-7-5-8-13-14(9-6-10-19-15(12)13)17-11-16(2,3)18-4/h5,7-8,14,17H,6,9-11H2,1-4H3
InChIKeyOVPNPGOLLVOBBG-UHFFFAOYSA-N
XLogP3.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Related Compounds

N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol
CID 103904602
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773
9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63822737
N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43756033
3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 103783046
N-(3,3-dimethylbutan-2-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104827930
N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763270
9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43768778
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
CID 43774861

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 115728667) is N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is COC(C)(C)CNC1CCCOc2c(C)cccc21.
What is the InChIKey of N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is OVPNPGOLLVOBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-7-5-8-13-14(9-6-10-19-15(12)13)17-11-16(2,3)18-4/h5,7-8,14,17H,6,9-11H2,1-4H3.
What are the key properties of N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 263.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 115728667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).