1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine

C13H23N3 — CID 62431967

IUPAC1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine
SMILESCCNCCC(C)N(C)Cc1cccnc1
InChIInChI=1S/C13H23N3/c1-4-14-9-7-12(2)16(3)11-13-6-5-8-15-10-13/h5-6,8,10,12,14H,4,7,9,11H2,1-3H3
InChIKeyJIBWRZYSCGFBJT-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.90
Rot. Bonds7

About 1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine

1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine (PubChem CID 62431967) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine
PubChem CID62431967
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine
SMILESCCNCCC(C)N(C)Cc1cccnc1
InChIInChI=1S/C13H23N3/c1-4-14-9-7-12(2)16(3)11-13-6-5-8-15-10-13/h5-6,8,10,12,14H,4,7,9,11H2,1-3H3
InChIKeyJIBWRZYSCGFBJT-UHFFFAOYSA-N
XLogP1.90
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.90
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

1-N,2-N-dimethyl-2-N-(pyridin-3-ylmethyl)propane-1,2-diamine
CID 62432857
N-ethyl-2-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]ethanamine
CID 105347063
1-N-ethyl-3-N-methyl-3-N-[(1-methylpyrazol-4-yl)methyl]butane-1,3-diamine
CID 62463522
2-N,3-dimethyl-1-N-(2-methylpropyl)-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine
CID 62432321
3-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 63067935
2-[methyl(pyridin-3-ylmethyl)amino]propanehydrazide
CID 63571441
1-N-tert-butyl-3-methoxy-2-N-methyl-2-N-(pyridin-3-ylmethyl)propane-1,2-diamine
CID 103225728
1-N-ethyl-3-N-[(2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 62436283
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111718983
1-N,3-N-diethyl-3-N-(pyridin-4-ylmethyl)butane-1,3-diamine
CID 62431481
N,5-dimethyl-N-(pyridin-3-ylmethyl)hexan-1-amine
CID 59176505
(E)-N-ethyl-5-pyridin-3-ylpent-3-en-1-amine
CID 104737312

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine (CID 62431967) is 1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine is CCNCCC(C)N(C)Cc1cccnc1.
What is the InChIKey of 1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine?
The InChIKey is JIBWRZYSCGFBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-4-14-9-7-12(2)16(3)11-13-6-5-8-15-10-13/h5-6,8,10,12,14H,4,7,9,11H2,1-3H3.
What are the key properties of 1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine?
1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine has a molecular weight of 221.35 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-methyl-3-N-(pyridin-3-ylmethyl)butane-1,3-diamine is sourced from PubChem (CID 62431967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).