5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline

C25H41N7 — CID 161377153

IUPAC5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCCN1CCN(Cc2ccc(N)nc2)CC1.Cc1ccc(N)cc1CN1CCN(C)CC1
InChIInChI=1S/C13H21N3.C12H20N4/c1-11-3-4-13(14)9-12(11)10-16-7-5-15(2)6-8-16;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h3-4,9H,5-8,10,14H2,1-2H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14)
InChIKeyVRFMNVXIAVRDPG-UHFFFAOYSA-N
MW439.65 g/mol
LogP2.13
Rot. Bonds5

About 5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline

5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline (PubChem CID 161377153) has the molecular formula C25H41N7 and a molecular weight of 439.65 g/mol. Its IUPAC name is 5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline
PubChem CID161377153
Molecular FormulaC25H41N7
Molecular Weight439.65 g/mol
Exact Mass439.34
IUPAC Name5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCCN1CCN(Cc2ccc(N)nc2)CC1.Cc1ccc(N)cc1CN1CCN(C)CC1
InChIInChI=1S/C13H21N3.C12H20N4/c1-11-3-4-13(14)9-12(11)10-16-7-5-15(2)6-8-16;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h3-4,9H,5-8,10,14H2,1-2H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14)
InChIKeyVRFMNVXIAVRDPG-UHFFFAOYSA-N
XLogP2.13
TPSA77.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.65
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline (CID 161377153) is 5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline is CCN1CCN(Cc2ccc(N)nc2)CC1.Cc1ccc(N)cc1CN1CCN(C)CC1.
What is the InChIKey of 5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline?
The InChIKey is VRFMNVXIAVRDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3.C12H20N4/c1-11-3-4-13(14)9-12(11)10-16-7-5-15(2)6-8-16;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h3-4,9H,5-8,10,14H2,1-2H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14).
What are the key properties of 5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline?
5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline has a molecular weight of 439.65 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;4-methyl-3-[(4-methylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 161377153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).