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

C17H23FN4 — CID 11347188

IUPACN'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine
SMILESCc1cccnc1CN(CCCCN)Cc1ncccc1F
InChIInChI=1S/C17H23FN4/c1-14-6-4-9-20-16(14)12-22(11-3-2-8-19)13-17-15(18)7-5-10-21-17/h4-7,9-10H,2-3,8,11-13,19H2,1H3
InChIKeyHJWLHFFOOYMGGK-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.67
Rot. Bonds8

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

N'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine (PubChem CID 11347188) has the molecular formula C17H23FN4 and a molecular weight of 302.40 g/mol. Its IUPAC name is N'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine
PubChem CID11347188
Molecular FormulaC17H23FN4
Molecular Weight302.40 g/mol
Exact Mass302.19
IUPAC NameN'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine
SMILESCc1cccnc1CN(CCCCN)Cc1ncccc1F
InChIInChI=1S/C17H23FN4/c1-14-6-4-9-20-16(14)12-22(11-3-2-8-19)13-17-15(18)7-5-10-21-17/h4-7,9-10H,2-3,8,11-13,19H2,1H3
InChIKeyHJWLHFFOOYMGGK-UHFFFAOYSA-N
XLogP2.67
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine (CID 11347188) is N'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine is Cc1cccnc1CN(CCCCN)Cc1ncccc1F.
What is the InChIKey of N'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine?
The InChIKey is HJWLHFFOOYMGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4/c1-14-6-4-9-20-16(14)12-22(11-3-2-8-19)13-17-15(18)7-5-10-21-17/h4-7,9-10H,2-3,8,11-13,19H2,1H3.
What are the key properties of N'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine?
N'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine has a molecular weight of 302.40 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-fluoro-2-pyridinyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 11347188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).