5-(chloromethyl)-1H-benzimidazol-4-amine

C8H8ClN3 — CID 130970762

IUPAC5-(chloromethyl)-1H-benzimidazol-4-amine
SMILESNc1c(CCl)ccc2[nH]cnc12
InChIInChI=1S/C8H8ClN3/c9-3-5-1-2-6-8(7(5)10)12-4-11-6/h1-2,4H,3,10H2,(H,11,12)
InChIKeyXDSUBMHFKGHLIO-UHFFFAOYSA-N
MW181.63 g/mol
LogP1.88
Rot. Bonds1

About 5-(chloromethyl)-1H-benzimidazol-4-amine

5-(chloromethyl)-1H-benzimidazol-4-amine (PubChem CID 130970762) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 5-(chloromethyl)-1H-benzimidazol-4-amine.

Molecular Properties

Compound Name5-(chloromethyl)-1H-benzimidazol-4-amine
PubChem CID130970762
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name5-(chloromethyl)-1H-benzimidazol-4-amine
SMILESNc1c(CCl)ccc2[nH]cnc12
InChIInChI=1S/C8H8ClN3/c9-3-5-1-2-6-8(7(5)10)12-4-11-6/h1-2,4H,3,10H2,(H,11,12)
InChIKeyXDSUBMHFKGHLIO-UHFFFAOYSA-N
XLogP1.88
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-1H-benzimidazol-5-ol
CID 131027126
2-(4-bromo-1H-benzimidazol-5-yl)acetic acid
CID 130848920
4-(chloromethyl)-7-iodo-1H-benzimidazole
CID 130934090
2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid
CID 131449389
2-(4-fluoro-1H-benzimidazol-5-yl)acetic acid
CID 130882212
O-(1H-benzimidazol-4-ylmethyl)hydroxylamine
CID 117276188
2-(4-methoxy-1H-benzimidazol-5-yl)ethanamine
CID 173196682
methyl 4-amino-1H-benzimidazole-5-carboxylate
CID 131010029
1H-imidazo[4,5-c]pyridin-4-amine;hydrochloride
CID 19388577
ethyl 7-(chloromethyl)-3H-benzimidazole-5-carboxylate
CID 131449398
(4-propan-2-yl-1H-benzimidazol-5-yl)methanol
CID 154686552
4-chloro-5-iodo-1H-benzimidazole
CID 130951078

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1H-benzimidazol-4-amine?
The IUPAC name of 5-(chloromethyl)-1H-benzimidazol-4-amine (CID 130970762) is 5-(chloromethyl)-1H-benzimidazol-4-amine.
What is the SMILES notation for 5-(chloromethyl)-1H-benzimidazol-4-amine?
The canonical SMILES for 5-(chloromethyl)-1H-benzimidazol-4-amine is Nc1c(CCl)ccc2[nH]cnc12.
What is the InChIKey of 5-(chloromethyl)-1H-benzimidazol-4-amine?
The InChIKey is XDSUBMHFKGHLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c9-3-5-1-2-6-8(7(5)10)12-4-11-6/h1-2,4H,3,10H2,(H,11,12).
What are the key properties of 5-(chloromethyl)-1H-benzimidazol-4-amine?
5-(chloromethyl)-1H-benzimidazol-4-amine has a molecular weight of 181.63 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1H-benzimidazol-4-amine is sourced from PubChem (CID 130970762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).