3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile

C17H22N2O2 — CID 102897797

IUPAC3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
SMILESCOc1cc(C#N)ccc1NCC1CCC2(CCCC2)O1
InChIInChI=1S/C17H22N2O2/c1-20-16-10-13(11-18)4-5-15(16)19-12-14-6-9-17(21-14)7-2-3-8-17/h4-5,10,14,19H,2-3,6-9,12H2,1H3
InChIKeySLPQUMARDSKHAB-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.47
Rot. Bonds4

About 3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile

3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile (PubChem CID 102897797) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
PubChem CID102897797
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
SMILESCOc1cc(C#N)ccc1NCC1CCC2(CCCC2)O1
InChIInChI=1S/C17H22N2O2/c1-20-16-10-13(11-18)4-5-15(16)19-12-14-6-9-17(21-14)7-2-3-8-17/h4-5,10,14,19H,2-3,6-9,12H2,1H3
InChIKeySLPQUMARDSKHAB-UHFFFAOYSA-N
XLogP3.47
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896577
4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102896695
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102896673
4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897684
3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile
CID 113460318
4-[(2,2-dimethylcyclopentyl)amino]-3-methoxybenzonitrile
CID 104848349
3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile
CID 102952352
4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896799
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile
CID 116521820
1-(aminomethyl)-N-(4-cyano-2-methoxyphenyl)cyclopentane-1-carboxamide
CID 104848800
2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile
CID 102847090

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile?
The IUPAC name of 3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile (CID 102897797) is 3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile is COc1cc(C#N)ccc1NCC1CCC2(CCCC2)O1.
What is the InChIKey of 3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile?
The InChIKey is SLPQUMARDSKHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-20-16-10-13(11-18)4-5-15(16)19-12-14-6-9-17(21-14)7-2-3-8-17/h4-5,10,14,19H,2-3,6-9,12H2,1H3.
What are the key properties of 3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile?
3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile has a molecular weight of 286.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 102897797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).