2-(pyrrolidin-3-ylmethylamino)benzonitrile

C12H15N3 — CID 80563808

IUPAC2-(pyrrolidin-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccccc1NCC1CCNC1
InChIInChI=1S/C12H15N3/c13-7-11-3-1-2-4-12(11)15-9-10-5-6-14-8-10/h1-4,10,14-15H,5-6,8-9H2
InChIKeyNZOPTNKHFXXXSI-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.58
Rot. Bonds3

About 2-(pyrrolidin-3-ylmethylamino)benzonitrile

2-(pyrrolidin-3-ylmethylamino)benzonitrile (PubChem CID 80563808) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-(pyrrolidin-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-(pyrrolidin-3-ylmethylamino)benzonitrile
PubChem CID80563808
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name2-(pyrrolidin-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccccc1NCC1CCNC1
InChIInChI=1S/C12H15N3/c13-7-11-3-1-2-4-12(11)15-9-10-5-6-14-8-10/h1-4,10,14-15H,5-6,8-9H2
InChIKeyNZOPTNKHFXXXSI-UHFFFAOYSA-N
XLogP1.58
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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2-Piperidin-1-yl-benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-3-ylmethylamino)benzonitrile?
The IUPAC name of 2-(pyrrolidin-3-ylmethylamino)benzonitrile (CID 80563808) is 2-(pyrrolidin-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-(pyrrolidin-3-ylmethylamino)benzonitrile?
The canonical SMILES for 2-(pyrrolidin-3-ylmethylamino)benzonitrile is N#Cc1ccccc1NCC1CCNC1.
What is the InChIKey of 2-(pyrrolidin-3-ylmethylamino)benzonitrile?
The InChIKey is NZOPTNKHFXXXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c13-7-11-3-1-2-4-12(11)15-9-10-5-6-14-8-10/h1-4,10,14-15H,5-6,8-9H2.
What are the key properties of 2-(pyrrolidin-3-ylmethylamino)benzonitrile?
2-(pyrrolidin-3-ylmethylamino)benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 80563808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).