4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline

C16H19ClN4 — CID 79557493

IUPAC4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline
SMILESNc1ccc(Cl)cc1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H19ClN4/c17-14-4-5-15(18)13(11-14)12-20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10,12,18H2
InChIKeyMTIWNZAVAMZWGU-UHFFFAOYSA-N
MW302.81 g/mol
LogP2.64
Rot. Bonds3

About 4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline

4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline (PubChem CID 79557493) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline
PubChem CID79557493
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline
SMILESNc1ccc(Cl)cc1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H19ClN4/c17-14-4-5-15(18)13(11-14)12-20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10,12,18H2
InChIKeyMTIWNZAVAMZWGU-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

1-[(2-chloro-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 17376667
2-chloro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 9346935
2,3-dichloro-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
CID 142099057
8-chloro-7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 146025660
2-[4-[(2-amino-5-chlorophenyl)methyl]piperazin-1-yl]ethanol
CID 79582464
1-[(5-bromofuran-2-yl)methyl]-4-pyridin-2-ylpiperazine
CID 764380
1-[(2-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 44756170
2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine;tetrahydrochloride
CID 23627586
1-[(4-iodophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 65477740
4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 79582865
cadmium(2+);tetrakis(1-pyridin-2-yl-4-(pyridin-4-ylmethyl)piperazine);diperchlorate
CID 139076164
8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 17451460

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline (CID 79557493) is 4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline is Nc1ccc(Cl)cc1CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline?
The InChIKey is MTIWNZAVAMZWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c17-14-4-5-15(18)13(11-14)12-20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10,12,18H2.
What are the key properties of 4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline?
4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]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 4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 79557493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).