N'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine

C17H25N5 — CID 25177632

IUPACN'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine
SMILESCC(c1ccccn1)N(CCCCN)Cc1ncccc1N
InChIInChI=1S/C17H25N5/c1-14(16-8-2-4-10-20-16)22(12-5-3-9-18)13-17-15(19)7-6-11-21-17/h2,4,6-8,10-11,14H,3,5,9,12-13,18-19H2,1H3
InChIKeyXVDAHVVDMFIUIX-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.36
Rot. Bonds8

About N'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine

N'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine (PubChem CID 25177632) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is N'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine
PubChem CID25177632
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC NameN'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine
SMILESCC(c1ccccn1)N(CCCCN)Cc1ncccc1N
InChIInChI=1S/C17H25N5/c1-14(16-8-2-4-10-20-16)22(12-5-3-9-18)13-17-15(19)7-6-11-21-17/h2,4,6-8,10-11,14H,3,5,9,12-13,18-19H2,1H3
InChIKeyXVDAHVVDMFIUIX-UHFFFAOYSA-N
XLogP2.36
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine?
The IUPAC name of N'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine (CID 25177632) is N'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine.
What is the SMILES notation for N'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine?
The canonical SMILES for N'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine is CC(c1ccccn1)N(CCCCN)Cc1ncccc1N.
What is the InChIKey of N'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine?
The InChIKey is XVDAHVVDMFIUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-14(16-8-2-4-10-20-16)22(12-5-3-9-18)13-17-15(19)7-6-11-21-17/h2,4,6-8,10-11,14H,3,5,9,12-13,18-19H2,1H3.
What are the key properties of N'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine?
N'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine has a molecular weight of 299.42 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-amino-2-pyridinyl)methyl]-N'-(1-pyridin-2-ylethyl)butane-1,4-diamine is sourced from PubChem (CID 25177632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).