N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine

C20H28N4O — CID 11267821

IUPACN'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine
SMILESC=CCOc1cccnc1CN(CCCCN)Cc1ncccc1C
InChIInChI=1S/C20H28N4O/c1-3-14-25-20-9-7-12-23-19(20)16-24(13-5-4-10-21)15-18-17(2)8-6-11-22-18/h3,6-9,11-12H,1,4-5,10,13-16,21H2,2H3
InChIKeyAPEUDMOJRXJPKX-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.09
Rot. Bonds11

About N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine

N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine (PubChem CID 11267821) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine
PubChem CID11267821
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC NameN'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine
SMILESC=CCOc1cccnc1CN(CCCCN)Cc1ncccc1C
InChIInChI=1S/C20H28N4O/c1-3-14-25-20-9-7-12-23-19(20)16-24(13-5-4-10-21)15-18-17(2)8-6-11-22-18/h3,6-9,11-12H,1,4-5,10,13-16,21H2,2H3
InChIKeyAPEUDMOJRXJPKX-UHFFFAOYSA-N
XLogP3.09
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine (CID 11267821) is N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine is C=CCOc1cccnc1CN(CCCCN)Cc1ncccc1C.
What is the InChIKey of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine?
The InChIKey is APEUDMOJRXJPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-3-14-25-20-9-7-12-23-19(20)16-24(13-5-4-10-21)15-18-17(2)8-6-11-22-18/h3,6-9,11-12H,1,4-5,10,13-16,21H2,2H3.
What are the key properties of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine?
N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine has a molecular weight of 340.47 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(3-prop-2-enoxy-2-pyridinyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 11267821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).