5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one

C9H12N4O — CID 115225769

IUPAC5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESNCNCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C9H12N4O/c10-5-11-4-6-1-2-7-8(3-6)13-9(14)12-7/h1-3,11H,4-5,10H2,(H2,12,13,14)
InChIKeyHCBJIGJBIHHTGN-UHFFFAOYSA-N
MW192.22 g/mol
LogP-0.14
Rot. Bonds3

About 5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one

5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 115225769) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID115225769
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESNCNCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C9H12N4O/c10-5-11-4-6-1-2-7-8(3-6)13-9(14)12-7/h1-3,11H,4-5,10H2,(H2,12,13,14)
InChIKeyHCBJIGJBIHHTGN-UHFFFAOYSA-N
XLogP-0.14
TPSA86.70 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[(2-aminoethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 115195337
5-[(2-oxopropylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 115234767
5-[(piperazin-1-ylmethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 115230015
1-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245288
5-(fluoromethyl)-1,3-dihydrobenzimidazol-2-one
CID 70140559
5-[[(5-oxo-2-phenylpyrrolidin-2-yl)methylamino]methyl]-1,3-dihydrobenzimidazol-2-one
CID 166291024
2-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]butanoic acid
CID 115249939
5-[(methylsulfamoylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 22745215
2-amino-3-hydroxy-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
CID 115179889
5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 116926027
N-(2-aminoethyl)-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 82496271
1-benzyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]urea
CID 110775421

Frequently Asked Questions

What is the IUPAC name of 5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one (CID 115225769) is 5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one is NCNCc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HCBJIGJBIHHTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c10-5-11-4-6-1-2-7-8(3-6)13-9(14)12-7/h1-3,11H,4-5,10H2,(H2,12,13,14).
What are the key properties of 5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one?
5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 192.22 g/mol, XLogP of -0.14, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(aminomethylamino)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 115225769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).