N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine

C15H27N3 — CID 62554222

IUPACN'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
SMILESCCN(CCNCCC(C)C)Cc1ccncc1
InChIInChI=1S/C15H27N3/c1-4-18(12-11-17-8-5-14(2)3)13-15-6-9-16-10-7-15/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3
InChIKeyYXATUZWMXVYMEK-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.54
Rot. Bonds9

About N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine

N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine (PubChem CID 62554222) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
PubChem CID62554222
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC NameN'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
SMILESCCN(CCNCCC(C)C)Cc1ccncc1
InChIInChI=1S/C15H27N3/c1-4-18(12-11-17-8-5-14(2)3)13-15-6-9-16-10-7-15/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3
InChIKeyYXATUZWMXVYMEK-UHFFFAOYSA-N
XLogP2.54
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.54
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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Related Compounds

N-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 62553729
N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 62555381
ethane;3-methyl-N-(pyridin-4-ylmethyl)butan-1-amine
CID 156850242
N'-methyl-N-(4-methylpentyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 62560797
N-ethyl-2-methyl-N'-propyl-N-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 62429709
N'-ethyl-N-propyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
CID 62430423
1-N-ethyl-4-methyl-1-N-(pyridin-4-ylmethyl)pentane-1,2-diamine
CID 54948017
1-N,3-N-diethyl-3-N-(pyridin-4-ylmethyl)butane-1,3-diamine
CID 62431481
1-N-ethyl-4,4-dimethyl-3-N-propyl-1-N-(pyridin-4-ylmethyl)pentane-1,3-diamine
CID 62623357
1-N-ethyl-1-N-(pyridin-4-ylmethyl)hexane-1,2-diamine
CID 54948170
1-N,4-N-diethyl-1-N-(pyridin-4-ylmethyl)hexane-1,4-diamine
CID 106799552
N-ethyl-3-iodo-N-(pyridin-4-ylmethyl)propan-1-amine
CID 142257786

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine (CID 62554222) is N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine is CCN(CCNCCC(C)C)Cc1ccncc1.
What is the InChIKey of N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine?
The InChIKey is YXATUZWMXVYMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-4-18(12-11-17-8-5-14(2)3)13-15-6-9-16-10-7-15/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3.
What are the key properties of N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine?
N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine has a molecular weight of 249.40 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 62554222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).