3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile

C14H19N3O — CID 113460318

IUPAC3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile
SMILESCOc1cc(C#N)ccc1NCC1CCCNC1
InChIInChI=1S/C14H19N3O/c1-18-14-7-11(8-15)4-5-13(14)17-10-12-3-2-6-16-9-12/h4-5,7,12,16-17H,2-3,6,9-10H2,1H3
InChIKeyMQXSLUPMDSANTR-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.98
Rot. Bonds4

About 3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile

3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile (PubChem CID 113460318) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile
PubChem CID113460318
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile
SMILESCOc1cc(C#N)ccc1NCC1CCCNC1
InChIInChI=1S/C14H19N3O/c1-18-14-7-11(8-15)4-5-13(14)17-10-12-3-2-6-16-9-12/h4-5,7,12,16-17H,2-3,6,9-10H2,1H3
InChIKeyMQXSLUPMDSANTR-UHFFFAOYSA-N
XLogP1.98
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile
CID 80555575
3-methoxy-4-(piperidin-3-ylamino)benzonitrile
CID 104848330
3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102897797
4-methoxy-N-(piperidin-3-ylmethyl)-3-propan-2-ylaniline
CID 115209479
4-methoxy-N-(piperidin-3-ylmethyl)aniline
CID 79018605
N-(piperidin-3-ylmethyl)-2-propoxyaniline
CID 80553333
4-[[2-(aminomethyl)cyclopentyl]amino]-3-methoxybenzonitrile
CID 113460277
4-[(2,2-dimethylcyclopentyl)amino]-3-methoxybenzonitrile
CID 104848349
3-methoxy-N-(piperidin-3-ylmethyl)aniline
CID 79018540
4-methoxy-3,5-dimethyl-N-(piperidin-3-ylmethyl)aniline
CID 115209530
3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile
CID 102952352

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile?
The IUPAC name of 3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile (CID 113460318) is 3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile?
The canonical SMILES for 3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile is COc1cc(C#N)ccc1NCC1CCCNC1.
What is the InChIKey of 3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile?
The InChIKey is MQXSLUPMDSANTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-18-14-7-11(8-15)4-5-13(14)17-10-12-3-2-6-16-9-12/h4-5,7,12,16-17H,2-3,6,9-10H2,1H3.
What are the key properties of 3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile?
3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 113460318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).