3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde

C20H21N5O — CID 44598593

IUPAC3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde
SMILESNc1cccc(CN(Cc2cccc(C=O)c2)Cc2cccc(N)n2)n1
InChIInChI=1S/C20H21N5O/c21-19-8-2-6-17(23-19)12-25(13-18-7-3-9-20(22)24-18)11-15-4-1-5-16(10-15)14-26/h1-10,14H,11-13H2,(H2,21,23)(H2,22,24)
InChIKeyJSEURVHPUGQIPI-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.66
Rot. Bonds7

About 3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde

3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde (PubChem CID 44598593) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde
PubChem CID44598593
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde
SMILESNc1cccc(CN(Cc2cccc(C=O)c2)Cc2cccc(N)n2)n1
InChIInChI=1S/C20H21N5O/c21-19-8-2-6-17(23-19)12-25(13-18-7-3-9-20(22)24-18)11-15-4-1-5-16(10-15)14-26/h1-10,14H,11-13H2,(H2,21,23)(H2,22,24)
InChIKeyJSEURVHPUGQIPI-UHFFFAOYSA-N
XLogP2.66
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-[[(6-amino-2-pyridinyl)methyl-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]amino]methyl]pyridin-2-amine
CID 44598597
3-[[bis(2-methoxyethyl)amino]methyl]benzaldehyde
CID 84758482
1-[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis[(6-methyl-2-pyridinyl)methyl]methanamine
CID 11607609
6-[[ethyl(pyridin-4-ylmethyl)amino]methyl]pyridin-2-amine
CID 79242738
3-(2-oxoethyl)benzaldehyde
CID 54321672
3-[[methyl(propyl)amino]methyl]benzaldehyde
CID 20724863
3-[(N-methylanilino)methyl]benzaldehyde
CID 122476125
6-[[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyridin-2-amine
CID 99800051
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
2-[(3-formylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]-N-hydroxyacetamide
CID 166776144
3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde
CID 11028483
6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 122214816

Frequently Asked Questions

What is the IUPAC name of 3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde?
The IUPAC name of 3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde (CID 44598593) is 3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde.
What is the SMILES notation for 3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde?
The canonical SMILES for 3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde is Nc1cccc(CN(Cc2cccc(C=O)c2)Cc2cccc(N)n2)n1.
What is the InChIKey of 3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde?
The InChIKey is JSEURVHPUGQIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c21-19-8-2-6-17(23-19)12-25(13-18-7-3-9-20(22)24-18)11-15-4-1-5-16(10-15)14-26/h1-10,14H,11-13H2,(H2,21,23)(H2,22,24).
What are the key properties of 3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde?
3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde has a molecular weight of 347.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis[(6-amino-2-pyridinyl)methyl]amino]methyl]benzaldehyde is sourced from PubChem (CID 44598593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).