3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline

C16H25N3O — CID 107208482

IUPAC3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline
SMILESCOc1cc(N)ccc1CN1CCC2CCC(C1)N2C
InChIInChI=1S/C16H25N3O/c1-18-14-5-6-15(18)11-19(8-7-14)10-12-3-4-13(17)9-16(12)20-2/h3-4,9,14-15H,5-8,10-11,17H2,1-2H3
InChIKeyHOVPEIMGXPNIPJ-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.95
Rot. Bonds3

About 3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline

3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline (PubChem CID 107208482) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline
PubChem CID107208482
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline
SMILESCOc1cc(N)ccc1CN1CCC2CCC(C1)N2C
InChIInChI=1S/C16H25N3O/c1-18-14-5-6-15(18)11-19(8-7-14)10-12-3-4-13(17)9-16(12)20-2/h3-4,9,14-15H,5-8,10-11,17H2,1-2H3
InChIKeyHOVPEIMGXPNIPJ-UHFFFAOYSA-N
XLogP1.95
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline
CID 79174436
3-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]aniline
CID 107208226
3-methoxy-4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]aniline
CID 107208575
4-[(3-ethylpiperidin-1-yl)methyl]-3-methoxyaniline
CID 107208239
5-methoxy-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenol
CID 82983416
1-[(4-amino-2-methoxyphenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 107208478
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330
3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 84594291
[3-fluoro-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]methanamine
CID 79175481
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-methoxyaniline
CID 79940675
2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine
CID 79165590
4-(8-azaspiro[4.5]decan-8-ylmethyl)-3-methoxyaniline
CID 107208413

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline?
The IUPAC name of 3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline (CID 107208482) is 3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline.
What is the SMILES notation for 3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline?
The canonical SMILES for 3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline is COc1cc(N)ccc1CN1CCC2CCC(C1)N2C.
What is the InChIKey of 3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline?
The InChIKey is HOVPEIMGXPNIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-18-14-5-6-15(18)11-19(8-7-14)10-12-3-4-13(17)9-16(12)20-2/h3-4,9,14-15H,5-8,10-11,17H2,1-2H3.
What are the key properties of 3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline?
3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline has a molecular weight of 275.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline is sourced from PubChem (CID 107208482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).