O-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine

C8H13N3O — CID 89489619

IUPACO-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine
SMILESNOCC1=NC2CCCC=C2N1
InChIInChI=1S/C8H13N3O/c9-12-5-8-10-6-3-1-2-4-7(6)11-8/h3,7H,1-2,4-5,9H2,(H,10,11)
InChIKeyGYLXJLJNRVPAQL-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.31
Rot. Bonds2

About O-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine

O-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine (PubChem CID 89489619) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is O-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine.

Molecular Properties

Compound NameO-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine
PubChem CID89489619
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC NameO-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine
SMILESNOCC1=NC2CCCC=C2N1
InChIInChI=1S/C8H13N3O/c9-12-5-8-10-6-3-1-2-4-7(6)11-8/h3,7H,1-2,4-5,9H2,(H,10,11)
InChIKeyGYLXJLJNRVPAQL-UHFFFAOYSA-N
XLogP0.31
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,4a,5,6,7-hexahydroquinoxaline
CID 151446784
O-(1,4-dihydropyrimidin-2-ylmethyl)hydroxylamine
CID 174304737
2,3-dimethylcyclohept-3-en-1-amine
CID 146285592
2,4,4a,5,6,7-hexahydro-1H-quinolin-3-one
CID 173015286
O-[(2-cyclobutyloxy-5-methylphenyl)methyl]hydroxylamine
CID 117296439
5,6,7,9-tetrahydro-4bH-carbazol-3-ol
CID 67863746
(1S)-2,3,3a,4,5,6-hexahydro-1H-inden-1-amine
CID 150690711
4a,5,6,7-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 155166553
(8aR,8bR)-1,2,3,6,7,8,8a,8b-octahydrobiphenylene
CID 91699542
O-[(2-cyclohexylphenyl)methyl]hydroxylamine
CID 117294074
2-(2-bromocyclohex-2-en-1-yl)ethanol
CID 11769633
O-[(2-cyclopropylphenyl)methyl]hydroxylamine
CID 130051867

Frequently Asked Questions

What is the IUPAC name of O-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine?
The IUPAC name of O-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine (CID 89489619) is O-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine.
What is the SMILES notation for O-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine?
The canonical SMILES for O-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine is NOCC1=NC2CCCC=C2N1.
What is the InChIKey of O-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine?
The InChIKey is GYLXJLJNRVPAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c9-12-5-8-10-6-3-1-2-4-7(6)11-8/h3,7H,1-2,4-5,9H2,(H,10,11).
What are the key properties of O-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine?
O-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine has a molecular weight of 167.21 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3a,4,5,6-tetrahydro-1H-benzimidazol-2-ylmethyl)hydroxylamine is sourced from PubChem (CID 89489619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).