N'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine

C18H25N3 — CID 64584475

IUPACN'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
SMILESCCCCN(CCNCc1cccnc1)c1ccccc1
InChIInChI=1S/C18H25N3/c1-2-3-13-21(18-9-5-4-6-10-18)14-12-20-16-17-8-7-11-19-15-17/h4-11,15,20H,2-3,12-14,16H2,1H3
InChIKeyIWFNYCZOBKDDKT-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.48
Rot. Bonds9

About N'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine

N'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine (PubChem CID 64584475) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is N'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
PubChem CID64584475
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC NameN'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
SMILESCCCCN(CCNCc1cccnc1)c1ccccc1
InChIInChI=1S/C18H25N3/c1-2-3-13-21(18-9-5-4-6-10-18)14-12-20-16-17-8-7-11-19-15-17/h4-11,15,20H,2-3,12-14,16H2,1H3
InChIKeyIWFNYCZOBKDDKT-UHFFFAOYSA-N
XLogP3.48
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine (CID 64584475) is N'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine is CCCCN(CCNCc1cccnc1)c1ccccc1.
What is the InChIKey of N'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is IWFNYCZOBKDDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-2-3-13-21(18-9-5-4-6-10-18)14-12-20-16-17-8-7-11-19-15-17/h4-11,15,20H,2-3,12-14,16H2,1H3.
What are the key properties of N'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
N'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 283.42 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N'-phenyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 64584475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).