2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid

C13H17N3O2 — CID 82498520

IUPAC2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid
SMILESCC(C)c1nc2ccc(CNCC(=O)O)cc2[nH]1
InChIInChI=1S/C13H17N3O2/c1-8(2)13-15-10-4-3-9(5-11(10)16-13)6-14-7-12(17)18/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIIZIHXUVJVQQLX-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.86
Rot. Bonds5

About 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid

2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid (PubChem CID 82498520) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid
PubChem CID82498520
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid
SMILESCC(C)c1nc2ccc(CNCC(=O)O)cc2[nH]1
InChIInChI=1S/C13H17N3O2/c1-8(2)13-15-10-4-3-9(5-11(10)16-13)6-14-7-12(17)18/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIIZIHXUVJVQQLX-UHFFFAOYSA-N
XLogP1.86
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethylamino]acetic acid
CID 112519291
N-methyl-1-(2-propan-2-yl-3H-benzimidazol-5-yl)methanamine
CID 82491783
N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]benzamide
CID 110785727
3-methyl-N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]butanamide
CID 110785720
N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]methanesulfonamide
CID 110785750
2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid
CID 98034048
methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate
CID 110785722
N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110785739
methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate
CID 99991101
2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethanol
CID 82491889
N-(2-acetamidoethyl)-2-(2-propan-2-yl-3H-benzimidazol-5-yl)acetamide
CID 110772843
2-(ethylamino)-1-(2-propan-2-yl-3H-benzimidazol-5-yl)ethanone
CID 96675047

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid?
The IUPAC name of 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid (CID 82498520) is 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid.
What is the SMILES notation for 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid?
The canonical SMILES for 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid is CC(C)c1nc2ccc(CNCC(=O)O)cc2[nH]1.
What is the InChIKey of 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid?
The InChIKey is IIZIHXUVJVQQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(2)13-15-10-4-3-9(5-11(10)16-13)6-14-7-12(17)18/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid?
2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid has a molecular weight of 247.30 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid is sourced from PubChem (CID 82498520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).