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

C15H22N2O3 — CID 103263386

IUPAC2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
SMILESCC(C)CNC(=O)CCNCc1ccccc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(2)9-17-14(18)7-8-16-10-12-5-3-4-6-13(12)15(19)20/h3-6,11,16H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXIQUNXRBIKFMBH-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.64
Rot. Bonds8

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

2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid (PubChem CID 103263386) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
PubChem CID103263386
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
SMILESCC(C)CNC(=O)CCNCc1ccccc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(2)9-17-14(18)7-8-16-10-12-5-3-4-6-13(12)15(19)20/h3-6,11,16H,7-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXIQUNXRBIKFMBH-UHFFFAOYSA-N
XLogP1.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.64
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-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103245961
3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103263368
2-[2-oxo-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]ethyl]benzoic acid
CID 115923717
2-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)acetamide
CID 60695447
2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113466336
2-[2-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]ethyl]benzoic acid
CID 104548635
2-[2-[2-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431503
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
2-(2-hydroxyphenyl)-N-(2-methylpropyl)acetamide
CID 22947307
2-[(4-formamidobutanoylamino)methyl]benzoic acid
CID 87581086
N-benzyl-3-(2-hydroxypropylamino)propanamide
CID 54048354
N-[(2-methylphenyl)methyl]-N'-(2-methylpropyl)propanediamide
CID 108941562

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid (CID 103263386) is 2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid is CC(C)CNC(=O)CCNCc1ccccc1C(=O)O.
What is the InChIKey of 2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid?
The InChIKey is XIQUNXRBIKFMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)9-17-14(18)7-8-16-10-12-5-3-4-6-13(12)15(19)20/h3-6,11,16H,7-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid?
2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 103263386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).