3-[(3-propylimidazol-4-yl)methylamino]propanoic acid

C10H17N3O2 — CID 66133554

IUPAC3-[(3-propylimidazol-4-yl)methylamino]propanoic acid
SMILESCCCn1cncc1CNCCC(=O)O
InChIInChI=1S/C10H17N3O2/c1-2-5-13-8-12-7-9(13)6-11-4-3-10(14)15/h7-8,11H,2-6H2,1H3,(H,14,15)
InChIKeyFEHGJTOMJCNDEI-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.86
Rot. Bonds7

About 3-[(3-propylimidazol-4-yl)methylamino]propanoic acid

3-[(3-propylimidazol-4-yl)methylamino]propanoic acid (PubChem CID 66133554) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[(3-propylimidazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-propylimidazol-4-yl)methylamino]propanoic acid
PubChem CID66133554
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-[(3-propylimidazol-4-yl)methylamino]propanoic acid
SMILESCCCn1cncc1CNCCC(=O)O
InChIInChI=1S/C10H17N3O2/c1-2-5-13-8-12-7-9(13)6-11-4-3-10(14)15/h7-8,11H,2-6H2,1H3,(H,14,15)
InChIKeyFEHGJTOMJCNDEI-UHFFFAOYSA-N
XLogP0.86
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea
CID 83116947
N-propyl-3-[5-(propylaminomethyl)imidazol-1-yl]propanamide
CID 66150955
N-propan-2-yl-2-[(3-propylimidazol-4-yl)methylamino]acetamide
CID 66132937
2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide
CID 66135415
N'-ethyl-N'-methyl-N-[(3-propylimidazol-4-yl)methyl]ethane-1,2-diamine
CID 66131979
N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine
CID 66130391
3-[(3-ethylimidazol-4-yl)methylamino]-N-propylpropanamide
CID 66135289
N-cyclopropyl-3-[5-(propylaminomethyl)imidazol-1-yl]propanamide
CID 79401326
N,2,2-trimethyl-3-[(3-propylimidazol-4-yl)methylamino]propanamide
CID 114167185
tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate
CID 107245444
[4-[[(3-propylimidazol-4-yl)methylamino]methyl]phenyl]methanol
CID 107230142
N-[(3-butylimidazol-4-yl)methyl]ethanamine
CID 66146486

Frequently Asked Questions

What is the IUPAC name of 3-[(3-propylimidazol-4-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(3-propylimidazol-4-yl)methylamino]propanoic acid (CID 66133554) is 3-[(3-propylimidazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-propylimidazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(3-propylimidazol-4-yl)methylamino]propanoic acid is CCCn1cncc1CNCCC(=O)O.
What is the InChIKey of 3-[(3-propylimidazol-4-yl)methylamino]propanoic acid?
The InChIKey is FEHGJTOMJCNDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-2-5-13-8-12-7-9(13)6-11-4-3-10(14)15/h7-8,11H,2-6H2,1H3,(H,14,15).
What are the key properties of 3-[(3-propylimidazol-4-yl)methylamino]propanoic acid?
3-[(3-propylimidazol-4-yl)methylamino]propanoic acid has a molecular weight of 211.26 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propylimidazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 66133554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).