3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline

C16H19ClN4 — CID 19627843

IUPAC3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline
SMILESNc1cccc(Cl)c1N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C16H19ClN4/c17-14-5-3-6-15(18)16(14)21-10-8-20(9-11-21)12-13-4-1-2-7-19-13/h1-7H,8-12,18H2
InChIKeyHLXSYYIZQNUISR-UHFFFAOYSA-N
MW302.81 g/mol
LogP2.64
Rot. Bonds3

About 3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline

3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline (PubChem CID 19627843) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline
PubChem CID19627843
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline
SMILESNc1cccc(Cl)c1N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C16H19ClN4/c17-14-5-3-6-15(18)16(14)21-10-8-20(9-11-21)12-13-4-1-2-7-19-13/h1-7H,8-12,18H2
InChIKeyHLXSYYIZQNUISR-UHFFFAOYSA-N
XLogP2.64
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline
CID 19626880
5-chloro-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyridazin-4-amine
CID 71850443
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
1-[1-(2-chlorophenyl)ethyl]-4-(pyridin-2-ylmethyl)piperazine
CID 134055122
N-(2,6-dichlorophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 46666961
2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile
CID 71978279
1-[(2-chloro-4-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 45366948
6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyridin-3-amine
CID 67519428
1-[3-(2-chlorophenyl)sulfanylpropyl]-4-(pyridin-2-ylmethyl)piperazine
CID 56509108
4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
CID 47052276
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-(pyridin-2-ylmethyl)piperazine
CID 90507607
1-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)-4-(pyridin-2-ylmethyl)piperazine
CID 90508074

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline?
The IUPAC name of 3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline (CID 19627843) is 3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline.
What is the SMILES notation for 3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline?
The canonical SMILES for 3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline is Nc1cccc(Cl)c1N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline?
The InChIKey is HLXSYYIZQNUISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c17-14-5-3-6-15(18)16(14)21-10-8-20(9-11-21)12-13-4-1-2-7-19-13/h1-7H,8-12,18H2.
What are the key properties of 3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline?
3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline has a molecular weight of 302.81 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 19627843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).