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

C13H17N3O — CID 104848330

IUPAC3-methoxy-4-(piperidin-3-ylamino)benzonitrile
SMILESCOc1cc(C#N)ccc1NC1CCCNC1
InChIInChI=1S/C13H17N3O/c1-17-13-7-10(8-14)4-5-12(13)16-11-3-2-6-15-9-11/h4-5,7,11,15-16H,2-3,6,9H2,1H3
InChIKeyWUTZCJNUTINXHJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.73
Rot. Bonds3

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

3-methoxy-4-(piperidin-3-ylamino)benzonitrile (PubChem CID 104848330) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-methoxy-4-(piperidin-3-ylamino)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(piperidin-3-ylamino)benzonitrile
PubChem CID104848330
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-methoxy-4-(piperidin-3-ylamino)benzonitrile
SMILESCOc1cc(C#N)ccc1NC1CCCNC1
InChIInChI=1S/C13H17N3O/c1-17-13-7-10(8-14)4-5-12(13)16-11-3-2-6-15-9-11/h4-5,7,11,15-16H,2-3,6,9H2,1H3
InChIKeyWUTZCJNUTINXHJ-UHFFFAOYSA-N
XLogP1.73
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(piperidin-3-ylamino)benzonitrile
CID 62103565
3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile
CID 113460318
3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 104848127
4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile
CID 104848126
3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile
CID 102952352
2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile
CID 104848615
4-[(2,2-dimethylcyclopentyl)amino]-3-methoxybenzonitrile
CID 104848349
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
N-(4-chloro-3-methoxyphenyl)piperidin-3-amine
CID 107621326
4-[[2-(aminomethyl)cyclopentyl]amino]-3-methoxybenzonitrile
CID 113460277
3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile
CID 104848224
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(piperidin-3-ylamino)benzonitrile?
The IUPAC name of 3-methoxy-4-(piperidin-3-ylamino)benzonitrile (CID 104848330) is 3-methoxy-4-(piperidin-3-ylamino)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(piperidin-3-ylamino)benzonitrile?
The canonical SMILES for 3-methoxy-4-(piperidin-3-ylamino)benzonitrile is COc1cc(C#N)ccc1NC1CCCNC1.
What is the InChIKey of 3-methoxy-4-(piperidin-3-ylamino)benzonitrile?
The InChIKey is WUTZCJNUTINXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-17-13-7-10(8-14)4-5-12(13)16-11-3-2-6-15-9-11/h4-5,7,11,15-16H,2-3,6,9H2,1H3.
What are the key properties of 3-methoxy-4-(piperidin-3-ylamino)benzonitrile?
3-methoxy-4-(piperidin-3-ylamino)benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.73, 3 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-ylamino)benzonitrile is sourced from PubChem (CID 104848330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).