2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid

C16H21N3O2 — CID 115463174

IUPAC2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid
SMILESCC(C)NCc1nccn1Cc1ccccc1CC(=O)O
InChIInChI=1S/C16H21N3O2/c1-12(2)18-10-15-17-7-8-19(15)11-14-6-4-3-5-13(14)9-16(20)21/h3-8,12,18H,9-11H2,1-2H3,(H,20,21)
InChIKeyDJHQKTWCGSLLOZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.06
Rot. Bonds7

About 2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid

2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid (PubChem CID 115463174) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid
PubChem CID115463174
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid
SMILESCC(C)NCc1nccn1Cc1ccccc1CC(=O)O
InChIInChI=1S/C16H21N3O2/c1-12(2)18-10-15-17-7-8-19(15)11-14-6-4-3-5-13(14)9-16(20)21/h3-8,12,18H,9-11H2,1-2H3,(H,20,21)
InChIKeyDJHQKTWCGSLLOZ-UHFFFAOYSA-N
XLogP2.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62221100
2-[2-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetic acid
CID 113314417
2-methyl-3-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanamide
CID 62222354
2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]acetamide
CID 62223227
2-fluoro-3-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 107119125
N-(3-methylbutan-2-yl)-2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]acetamide
CID 62222704
N-[[1-[(2-chlorophenyl)methyl]imidazol-2-yl]methyl]acetamide;ethane
CID 144709386
N-[[1-(2-phenylsulfanylethyl)imidazol-2-yl]methyl]propan-2-amine
CID 79228825
N-[[1-[(5-bromo-2-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62222710
2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid
CID 115463139
1-[(1-benzylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]urea
CID 71869773
N-[[1-[(3,4-dimethylphenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62222871

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid (CID 115463174) is 2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid is CC(C)NCc1nccn1Cc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid?
The InChIKey is DJHQKTWCGSLLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(2)18-10-15-17-7-8-19(15)11-14-6-4-3-5-13(14)9-16(20)21/h3-8,12,18H,9-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid?
2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 115463174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).