5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile

C13H17N3O — CID 114063819

IUPAC5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1(O)CCN(c2ccc(CN)cc2C#N)C1
InChIInChI=1S/C13H17N3O/c1-13(17)4-5-16(9-13)12-3-2-10(7-14)6-11(12)8-15/h2-3,6,17H,4-5,7,9,14H2,1H3
InChIKeyFKNBXQSDCXISTI-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.98
Rot. Bonds2

About 5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile

5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile (PubChem CID 114063819) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
PubChem CID114063819
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1(O)CCN(c2ccc(CN)cc2C#N)C1
InChIInChI=1S/C13H17N3O/c1-13(17)4-5-16(9-13)12-3-2-10(7-14)6-11(12)8-15/h2-3,6,17H,4-5,7,9,14H2,1H3
InChIKeyFKNBXQSDCXISTI-UHFFFAOYSA-N
XLogP0.98
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(aminomethyl)-2-bromophenyl]-3-methylpyrrolidin-3-ol
CID 103355326
4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103868188
2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103355170
5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile
CID 114063792
1-[4-(aminomethyl)-2,3-difluorophenyl]-3-methylpyrrolidin-3-ol
CID 114017621
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584
5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 89489041
2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile
CID 81115628
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182
2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103356079
5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 55155544
1-[4-(aminomethyl)-2-methylphenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319231

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile (CID 114063819) is 5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile is CC1(O)CCN(c2ccc(CN)cc2C#N)C1.
What is the InChIKey of 5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
The InChIKey is FKNBXQSDCXISTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-13(17)4-5-16(9-13)12-3-2-10(7-14)6-11(12)8-15/h2-3,6,17H,4-5,7,9,14H2,1H3.
What are the key properties of 5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 114063819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).