3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile

C17H22N2O — CID 102952352

IUPAC3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile
SMILESCOc1cc(C#N)ccc1NC1CCC12CCCCC2
InChIInChI=1S/C17H22N2O/c1-20-15-11-13(12-18)5-6-14(15)19-16-7-10-17(16)8-3-2-4-9-17/h5-6,11,16,19H,2-4,7-10H2,1H3
InChIKeyKKSQDNRAZGGNQV-UHFFFAOYSA-N
MW270.38 g/mol
LogP4.09
Rot. Bonds3

About 3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile

3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile (PubChem CID 102952352) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile
PubChem CID102952352
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile
SMILESCOc1cc(C#N)ccc1NC1CCC12CCCCC2
InChIInChI=1S/C17H22N2O/c1-20-15-11-13(12-18)5-6-14(15)19-16-7-10-17(16)8-3-2-4-9-17/h5-6,11,16,19H,2-4,7-10H2,1H3
InChIKeyKKSQDNRAZGGNQV-UHFFFAOYSA-N
XLogP4.09
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,2-dimethylcyclopentyl)amino]-3-methoxybenzonitrile
CID 104848349
4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile
CID 104847986
2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile
CID 104848615
3-methoxy-4-(piperidin-3-ylamino)benzonitrile
CID 104848330
4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile
CID 104848126
3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 104848127
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
4-[[2-(aminomethyl)cyclopentyl]amino]-3-methoxybenzonitrile
CID 113460277
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102897797
3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile
CID 113460318

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile?
The IUPAC name of 3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile (CID 102952352) is 3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile?
The canonical SMILES for 3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile is COc1cc(C#N)ccc1NC1CCC12CCCCC2.
What is the InChIKey of 3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile?
The InChIKey is KKSQDNRAZGGNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-20-15-11-13(12-18)5-6-14(15)19-16-7-10-17(16)8-3-2-4-9-17/h5-6,11,16,19H,2-4,7-10H2,1H3.
What are the key properties of 3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile?
3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile has a molecular weight of 270.38 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile is sourced from PubChem (CID 102952352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).