3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid

C12H20N4O2 — CID 54141487

IUPAC3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid
SMILESO=C(O)CCNCCNCNCc1ccccn1
InChIInChI=1S/C12H20N4O2/c17-12(18)4-6-13-7-8-14-10-15-9-11-3-1-2-5-16-11/h1-3,5,13-15H,4,6-10H2,(H,17,18)
InChIKeyOBKHDPJIKUYGPX-UHFFFAOYSA-N
MW252.32 g/mol
LogP-0.22
Rot. Bonds10

About 3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid

3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid (PubChem CID 54141487) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid
PubChem CID54141487
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid
SMILESO=C(O)CCNCCNCNCc1ccccn1
InChIInChI=1S/C12H20N4O2/c17-12(18)4-6-13-7-8-14-10-15-9-11-3-1-2-5-16-11/h1-3,5,13-15H,4,6-10H2,(H,17,18)
InChIKeyOBKHDPJIKUYGPX-UHFFFAOYSA-N
XLogP-0.22
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-pyridin-2-ylethylamino)propanoic acid
CID 28830364
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 12029921
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]oxamide
CID 71676617
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224
2-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103235916
1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 94270980
3-(pyridin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 28654758
7-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
CID 61190060
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
N-(2-phenoxyphenyl)-3-(pyridin-2-ylmethylamino)propanamide
CID 109023444
N-(2,6-diethylphenyl)-3-(pyridin-2-ylmethylamino)propanamide
CID 109023379
3-iodo-N-(pyridin-2-ylmethyl)propanamide
CID 163408162

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid (CID 54141487) is 3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid is O=C(O)CCNCCNCNCc1ccccn1.
What is the InChIKey of 3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid?
The InChIKey is OBKHDPJIKUYGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c17-12(18)4-6-13-7-8-14-10-15-9-11-3-1-2-5-16-11/h1-3,5,13-15H,4,6-10H2,(H,17,18).
What are the key properties of 3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid?
3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid has a molecular weight of 252.32 g/mol, XLogP of -0.22, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(pyridin-2-ylmethylamino)methylamino]ethylamino]propanoic acid is sourced from PubChem (CID 54141487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).