2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile

C16H21N3O — CID 107469879

IUPAC2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1N1C2CCCC1CC(N)C2
InChIInChI=1S/C16H21N3O/c1-20-15-7-2-4-11(10-17)16(15)19-13-5-3-6-14(19)9-12(18)8-13/h2,4,7,12-14H,3,5-6,8-9,18H2,1H3
InChIKeyPZRQUBWEHWCPQH-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.42
Rot. Bonds2

About 2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile

2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile (PubChem CID 107469879) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile
PubChem CID107469879
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1N1C2CCCC1CC(N)C2
InChIInChI=1S/C16H21N3O/c1-20-15-7-2-4-11(10-17)16(15)19-13-5-3-6-14(19)9-12(18)8-13/h2,4,7,12-14H,3,5-6,8-9,18H2,1H3
InChIKeyPZRQUBWEHWCPQH-UHFFFAOYSA-N
XLogP2.42
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-fluoro-2-methoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714541
3-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
CID 62712714
2-cyclopentyloxy-3-methoxybenzonitrile
CID 117309455
3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile
CID 117052872
2-[(3-ethylcyclohexyl)amino]-3-methoxybenzonitrile
CID 107466643
2-(3-aminocyclohexyl)oxybenzonitrile
CID 79465738
2-amino-N-(2-cyano-6-methoxyphenyl)cyclopentane-1-carboxamide
CID 107467835
2-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-methoxybenzonitrile
CID 107466821
9-(6-methoxy-3-pyridinyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712348
3-methoxy-2-(oxan-4-yloxy)benzonitrile
CID 117338061
2-[5-[(1R)-1-aminoethyl]imidazol-1-yl]-3-methoxybenzonitrile
CID 107470126
9-[2-chloro-6-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712557

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile?
The IUPAC name of 2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile (CID 107469879) is 2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile.
What is the SMILES notation for 2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile?
The canonical SMILES for 2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile is COc1cccc(C#N)c1N1C2CCCC1CC(N)C2.
What is the InChIKey of 2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile?
The InChIKey is PZRQUBWEHWCPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-20-15-7-2-4-11(10-17)16(15)19-13-5-3-6-14(19)9-12(18)8-13/h2,4,7,12-14H,3,5-6,8-9,18H2,1H3.
What are the key properties of 2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile?
2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-9-azabicyclo[3.3.1]nonan-9-yl)-3-methoxybenzonitrile is sourced from PubChem (CID 107469879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).