3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid

C9H15N3O2 — CID 121354784

IUPAC3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid
SMILESCc1[nH]cnc1C(CC(=O)O)N(C)C
InChIInChI=1S/C9H15N3O2/c1-6-9(11-5-10-6)7(12(2)3)4-8(13)14/h5,7H,4H2,1-3H3,(H,10,11)(H,13,14)
InChIKeyNVDIMOSQRPEKLH-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.80
Rot. Bonds4

About 3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid

3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid (PubChem CID 121354784) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid
PubChem CID121354784
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid
SMILESCc1[nH]cnc1C(CC(=O)O)N(C)C
InChIInChI=1S/C9H15N3O2/c1-6-9(11-5-10-6)7(12(2)3)4-8(13)14/h5,7H,4H2,1-3H3,(H,10,11)(H,13,14)
InChIKeyNVDIMOSQRPEKLH-UHFFFAOYSA-N
XLogP0.80
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid?
The IUPAC name of 3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid (CID 121354784) is 3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid?
The canonical SMILES for 3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid is Cc1[nH]cnc1C(CC(=O)O)N(C)C.
What is the InChIKey of 3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid?
The InChIKey is NVDIMOSQRPEKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-6-9(11-5-10-6)7(12(2)3)4-8(13)14/h5,7H,4H2,1-3H3,(H,10,11)(H,13,14).
What are the key properties of 3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid?
3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid has a molecular weight of 197.24 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-(5-methyl-1H-imidazol-4-yl)propanoic acid is sourced from PubChem (CID 121354784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).