4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline

C18H25N5 — CID 172594310

IUPAC4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(CCNCc3cccnc3)CC2)cc1
InChIInChI=1S/C18H25N5/c19-17-3-5-18(6-4-17)23-12-10-22(11-13-23)9-8-21-15-16-2-1-7-20-14-16/h1-7,14,21H,8-13,15,19H2
InChIKeyPGTYATQFCLGKPQ-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.58
Rot. Bonds6

About 4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline

4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline (PubChem CID 172594310) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline
PubChem CID172594310
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(CCNCc3cccnc3)CC2)cc1
InChIInChI=1S/C18H25N5/c19-17-3-5-18(6-4-17)23-12-10-22(11-13-23)9-8-21-15-16-2-1-7-20-14-16/h1-7,14,21H,8-13,15,19H2
InChIKeyPGTYATQFCLGKPQ-UHFFFAOYSA-N
XLogP1.58
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Anabasine
CID 205586
(+-)-Anabasine
CID 2181
(-)-Anatabine
CID 11388
Bis(2-pyridylmethyl)amine
CID 73759
(+-)-1,2,3,6-Tetrahydro-2,3'-bipyridine
CID 261474
3-((2R)-Piperidin-2-Yl)Pyridine
CID 641266
BC-1215
CID 72201045
(2-Phenylethyl)(3-pyridinylmethyl)amine hydrochloride
CID 201618
Bis[(3-pyridyl)methyl]amine
CID 74257
4-Piperazin-1-yl-quinoline
CID 1534386
1-(4-Pyridyl)piperazine
CID 70517
1-(5-Phenylpyridin-3-yl)-1,4-diazepane
CID 10777277

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline?
The IUPAC name of 4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline (CID 172594310) is 4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline is Nc1ccc(N2CCN(CCNCc3cccnc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline?
The InChIKey is PGTYATQFCLGKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c19-17-3-5-18(6-4-17)23-12-10-22(11-13-23)9-8-21-15-16-2-1-7-20-14-16/h1-7,14,21H,8-13,15,19H2.
What are the key properties of 4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline?
4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline has a molecular weight of 311.43 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline is sourced from PubChem (CID 172594310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).