2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile

C14H16ClN3 — CID 55153801

IUPAC2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CCN(C3CC3)C2)cc1Cl
InChIInChI=1S/C14H16ClN3/c15-14-7-11(2-1-10(14)8-16)17-12-5-6-18(9-12)13-3-4-13/h1-2,7,12-13,17H,3-6,9H2
InChIKeyDELANNYYZRRROL-UHFFFAOYSA-N
MW261.76 g/mol
LogP2.86
Rot. Bonds3

About 2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile

2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile (PubChem CID 55153801) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile
PubChem CID55153801
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CCN(C3CC3)C2)cc1Cl
InChIInChI=1S/C14H16ClN3/c15-14-7-11(2-1-10(14)8-16)17-12-5-6-18(9-12)13-3-4-13/h1-2,7,12-13,17H,3-6,9H2
InChIKeyDELANNYYZRRROL-UHFFFAOYSA-N
XLogP2.86
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile (CID 55153801) is 2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile is N#Cc1ccc(NC2CCN(C3CC3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is DELANNYYZRRROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c15-14-7-11(2-1-10(14)8-16)17-12-5-6-18(9-12)13-3-4-13/h1-2,7,12-13,17H,3-6,9H2.
What are the key properties of 2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile?
2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 261.76 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 55153801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).