3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile

C12H15ClN4 — CID 86708651

IUPAC3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(N)c(Cl)c(CN2CCNCC2)c1
InChIInChI=1S/C12H15ClN4/c13-12-10(5-9(7-14)6-11(12)15)8-17-3-1-16-2-4-17/h5-6,16H,1-4,8,15H2
InChIKeyIKMJNBGXIUTUGG-UHFFFAOYSA-N
MW250.73 g/mol
LogP1.20
Rot. Bonds2

About 3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile

3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile (PubChem CID 86708651) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile
PubChem CID86708651
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(N)c(Cl)c(CN2CCNCC2)c1
InChIInChI=1S/C12H15ClN4/c13-12-10(5-9(7-14)6-11(12)15)8-17-3-1-16-2-4-17/h5-6,16H,1-4,8,15H2
InChIKeyIKMJNBGXIUTUGG-UHFFFAOYSA-N
XLogP1.20
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile?
The IUPAC name of 3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile (CID 86708651) is 3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile is N#Cc1cc(N)c(Cl)c(CN2CCNCC2)c1.
What is the InChIKey of 3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile?
The InChIKey is IKMJNBGXIUTUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c13-12-10(5-9(7-14)6-11(12)15)8-17-3-1-16-2-4-17/h5-6,16H,1-4,8,15H2.
What are the key properties of 3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile?
3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile has a molecular weight of 250.73 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-5-(piperazin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 86708651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).