1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine

C13H23N3 — CID 64677497

IUPAC1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine
SMILESCCN(CCC(C)(C)N)Cc1ccncc1
InChIInChI=1S/C13H23N3/c1-4-16(10-7-13(2,3)14)11-12-5-8-15-9-6-12/h5-6,8-9H,4,7,10-11,14H2,1-3H3
InChIKeyBQPXJLMXVBWSAR-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.03
Rot. Bonds6

About 1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine

1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine (PubChem CID 64677497) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine
PubChem CID64677497
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine
SMILESCCN(CCC(C)(C)N)Cc1ccncc1
InChIInChI=1S/C13H23N3/c1-4-16(10-7-13(2,3)14)11-12-5-8-15-9-6-12/h5-6,8-9H,4,7,10-11,14H2,1-3H3
InChIKeyBQPXJLMXVBWSAR-UHFFFAOYSA-N
XLogP2.03
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-ethyl-2-methyl-1-N-(pyridin-4-ylmethyl)propane-1,2-diamine
CID 61449476
N-ethyl-3-iodo-N-(pyridin-4-ylmethyl)propan-1-amine
CID 142257786
1-[ethyl(pyridin-4-ylmethyl)amino]-2-methylpropan-2-ol
CID 61449194
1-N-ethyl-3,3-dimethyl-1-N-(pyridin-4-ylmethyl)butane-1,2-diamine
CID 54948462
1-N-ethyl-4-methyl-1-N-(pyridin-4-ylmethyl)pentane-1,2-diamine
CID 54948017
N-tert-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
CID 62430607
1-[ethyl(pyridin-4-ylmethyl)amino]-2-methylbutan-2-ol
CID 114495467
N'-ethyl-N-(2-fluorophenyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 62554058
3-[ethyl(pyridin-4-ylmethyl)amino]propanehydrazide
CID 63584520
1-N-ethyl-4,4-dimethyl-3-N-propyl-1-N-(pyridin-4-ylmethyl)pentane-1,3-diamine
CID 62623357
N-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 62553729
4-[3-[ethyl(pyridin-4-ylmethyl)amino]propoxy]aniline
CID 61450798

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine (CID 64677497) is 1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine is CCN(CCC(C)(C)N)Cc1ccncc1.
What is the InChIKey of 1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine?
The InChIKey is BQPXJLMXVBWSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-4-16(10-7-13(2,3)14)11-12-5-8-15-9-6-12/h5-6,8-9H,4,7,10-11,14H2,1-3H3.
What are the key properties of 1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine?
1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine has a molecular weight of 221.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-methyl-1-N-(pyridin-4-ylmethyl)butane-1,3-diamine is sourced from PubChem (CID 64677497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).