ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine

C28H42N6 — CID 143631475

IUPACethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
SMILESCC.CC(CNCc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.CN=C(C)C
InChIInChI=1S/C22H27N5.C4H9N.C2H6/c1-19(14-23-15-20-8-2-5-11-24-20)16-27(17-21-9-3-6-12-25-21)18-22-10-4-7-13-26-22;1-4(2)5-3;1-2/h2-13,19,23H,14-18H2,1H3;1-3H3;1-2H3
InChIKeyYGJLIXGDSQHERX-UHFFFAOYSA-N
MW462.69 g/mol
LogP5.42
Rot. Bonds10

About ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine

ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine (PubChem CID 143631475) has the molecular formula C28H42N6 and a molecular weight of 462.69 g/mol. Its IUPAC name is ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound Nameethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
PubChem CID143631475
Molecular FormulaC28H42N6
Molecular Weight462.69 g/mol
Exact Mass462.35
IUPAC Nameethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
SMILESCC.CC(CNCc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.CN=C(C)C
InChIInChI=1S/C22H27N5.C4H9N.C2H6/c1-19(14-23-15-20-8-2-5-11-24-20)16-27(17-21-9-3-6-12-25-21)18-22-10-4-7-13-26-22;1-4(2)5-3;1-2/h2-13,19,23H,14-18H2,1H3;1-3H3;1-2H3
InChIKeyYGJLIXGDSQHERX-UHFFFAOYSA-N
XLogP5.42
TPSA66.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.69
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine with MolForge

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Related Compounds

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CID 115644639
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2-N,2-N-diethyl-1-N-(pyridin-2-ylmethyl)propane-1,2-diamine
CID 115581231
acetic acid;bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol);manganese
CID 158480900
1-N,2-N,2-N-tris(pyridin-2-ylmethyl)decane-1,2-diamine
CID 91282889
1-[ethyl(pyridin-2-ylmethyl)amino]propan-2-ol
CID 78998409
methyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 43398410
(NE)-N-[1-[[(2E)-2-hydroxyiminopropyl]-(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
CID 59821034
3-methyl-2-phenyl-N-(pyridin-2-ylmethyl)butan-1-amine
CID 103614627
2-[[benzyl-[2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenol
CID 102344636
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
(2R)-1-N,1-N-bis(pyridin-2-ylmethyl)butane-1,2-diamine
CID 102044881

Frequently Asked Questions

What is the IUPAC name of ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine (CID 143631475) is ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine is CC.CC(CNCc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.CN=C(C)C.
What is the InChIKey of ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine?
The InChIKey is YGJLIXGDSQHERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5.C4H9N.C2H6/c1-19(14-23-15-20-8-2-5-11-24-20)16-27(17-21-9-3-6-12-25-21)18-22-10-4-7-13-26-22;1-4(2)5-3;1-2/h2-13,19,23H,14-18H2,1H3;1-3H3;1-2H3.
What are the key properties of ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine?
ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine has a molecular weight of 462.69 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylpropan-2-imine;2-methyl-N,N,N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 143631475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).