3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one

C15H23N3O2 — CID 106938306

IUPAC3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one
SMILESCCC(C)(N)COCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C15H23N3O2/c1-3-15(2,16)11-20-10-6-9-18-13-8-5-4-7-12(13)17-14(18)19/h4-5,7-8H,3,6,9-11,16H2,1-2H3,(H,17,19)
InChIKeyMXKYCXXQWJFUSM-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.86
Rot. Bonds7

About 3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one

3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one (PubChem CID 106938306) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one
PubChem CID106938306
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one
SMILESCCC(C)(N)COCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C15H23N3O2/c1-3-15(2,16)11-20-10-6-9-18-13-8-5-4-7-12(13)17-14(18)19/h4-5,7-8H,3,6,9-11,16H2,1-2H3,(H,17,19)
InChIKeyMXKYCXXQWJFUSM-UHFFFAOYSA-N
XLogP1.86
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.86
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

3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one
CID 106938183
3-[3-[2-(propylamino)ethoxy]propyl]-1H-benzimidazol-2-one
CID 106937920
3-(3-aminooxypropyl)-1H-benzimidazol-2-one
CID 106938634
3-(3-phenoxypropyl)-1H-benzimidazol-2-one
CID 649414
3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one
CID 61035080
3-(4-aminobutyl)-1H-benzimidazol-2-one
CID 66831527
3-(3-aminopropyl)-1H-benzimidazol-2-one;hydrochloride
CID 52983660
4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde
CID 38898419
3-(3-piperidin-4-yloxypropyl)-1H-benzimidazol-2-one
CID 106937632
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
CID 16523706
3-[3-(pyrrolidin-2-ylmethoxy)propyl]-1H-benzimidazol-2-one
CID 106937791
3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 26990271

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one (CID 106938306) is 3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one is CCC(C)(N)COCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one?
The InChIKey is MXKYCXXQWJFUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-15(2,16)11-20-10-6-9-18-13-8-5-4-7-12(13)17-14(18)19/h4-5,7-8H,3,6,9-11,16H2,1-2H3,(H,17,19).
What are the key properties of 3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one?
3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one has a molecular weight of 277.37 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 106938306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).