3-[(1-ethylimidazol-2-yl)amino]butanoic acid

C9H15N3O2 — CID 62138209

IUPAC3-[(1-ethylimidazol-2-yl)amino]butanoic acid
SMILESCCn1ccnc1NC(C)CC(=O)O
InChIInChI=1S/C9H15N3O2/c1-3-12-5-4-10-9(12)11-7(2)6-8(13)14/h4-5,7H,3,6H2,1-2H3,(H,10,11)(H,13,14)
InChIKeyXTKDNXPKVFOVAV-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.18
Rot. Bonds5

About 3-[(1-ethylimidazol-2-yl)amino]butanoic acid

3-[(1-ethylimidazol-2-yl)amino]butanoic acid (PubChem CID 62138209) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-[(1-ethylimidazol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(1-ethylimidazol-2-yl)amino]butanoic acid
PubChem CID62138209
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name3-[(1-ethylimidazol-2-yl)amino]butanoic acid
SMILESCCn1ccnc1NC(C)CC(=O)O
InChIInChI=1S/C9H15N3O2/c1-3-12-5-4-10-9(12)11-7(2)6-8(13)14/h4-5,7H,3,6H2,1-2H3,(H,10,11)(H,13,14)
InChIKeyXTKDNXPKVFOVAV-UHFFFAOYSA-N
XLogP1.18
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid
CID 64701562
1-ethyl-N-heptan-2-ylimidazol-2-amine
CID 62137318
4-[(1-ethylimidazol-2-yl)amino]-3-methoxybutanoic acid
CID 103153802
3-N-(1-ethylimidazol-2-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 62139161
N-(1-cyclopropylethyl)-1-ethylimidazol-2-amine
CID 62136953
3-[(1-ethylimidazol-2-yl)amino]-2-methylbutan-2-ol
CID 127013523
5-[(1-ethylimidazol-2-yl)amino]-4-methylpentanoic acid
CID 82017050
2-[(1-ethylimidazol-2-yl)amino]-2-oxoacetic acid
CID 131137829
1-ethyl-N-(1-imidazol-1-ylpropan-2-yl)imidazol-2-amine
CID 62138049
2-[(1-ethylimidazol-2-yl)amino]-4-methoxybutanoic acid
CID 62478814
2-cyclohexyl-2-[(1-ethylimidazol-2-yl)amino]acetic acid
CID 55039484
1-ethyl-N-[1-(4-fluorophenyl)propan-2-yl]imidazol-2-amine
CID 62995363

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylimidazol-2-yl)amino]butanoic acid?
The IUPAC name of 3-[(1-ethylimidazol-2-yl)amino]butanoic acid (CID 62138209) is 3-[(1-ethylimidazol-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(1-ethylimidazol-2-yl)amino]butanoic acid?
The canonical SMILES for 3-[(1-ethylimidazol-2-yl)amino]butanoic acid is CCn1ccnc1NC(C)CC(=O)O.
What is the InChIKey of 3-[(1-ethylimidazol-2-yl)amino]butanoic acid?
The InChIKey is XTKDNXPKVFOVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-12-5-4-10-9(12)11-7(2)6-8(13)14/h4-5,7H,3,6H2,1-2H3,(H,10,11)(H,13,14).
What are the key properties of 3-[(1-ethylimidazol-2-yl)amino]butanoic acid?
3-[(1-ethylimidazol-2-yl)amino]butanoic acid has a molecular weight of 197.24 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylimidazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 62138209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).