2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid

C12H16N2O3 — CID 103245961

IUPAC2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid
SMILESCNC(=O)CCNCc1ccccc1C(=O)O
InChIInChI=1S/C12H16N2O3/c1-13-11(15)6-7-14-8-9-4-2-3-5-10(9)12(16)17/h2-5,14H,6-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyNRERXRIXTLTPOT-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.61
Rot. Bonds6

About 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid

2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid (PubChem CID 103245961) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid
PubChem CID103245961
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid
SMILESCNC(=O)CCNCc1ccccc1C(=O)O
InChIInChI=1S/C12H16N2O3/c1-13-11(15)6-7-14-8-9-4-2-3-5-10(9)12(16)17/h2-5,14H,6-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyNRERXRIXTLTPOT-UHFFFAOYSA-N
XLogP0.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103263386
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid
CID 17156841
2-[(5-methoxypentylamino)methyl]benzoic acid
CID 114131402
3-[(2-chloro-3-pyridinyl)methylamino]-N-methylpropanamide
CID 115641584
N-methyl-3-[(2-pyrazol-1-ylphenyl)methylamino]propanamide
CID 62324592
2-[(pent-4-ynylamino)methyl]benzoic acid
CID 106222657
2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17207529
3-[(2-fluoro-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 104791725
3-[(4-methoxynaphthalen-1-yl)methylamino]-N-methylpropanamide
CID 78998463
3-(2,2-diphenylethylamino)-N-methylpropanamide
CID 103896928
2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid
CID 104546813

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid (CID 103245961) is 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid is CNC(=O)CCNCc1ccccc1C(=O)O.
What is the InChIKey of 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid?
The InChIKey is NRERXRIXTLTPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-13-11(15)6-7-14-8-9-4-2-3-5-10(9)12(16)17/h2-5,14H,6-8H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid?
2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 103245961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).