2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine

C13H18ClN3O — CID 46308639

IUPAC2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine
SMILESCOCCCn1c(CCN)nc2ccc(Cl)cc21
InChIInChI=1S/C13H18ClN3O/c1-18-8-2-7-17-12-9-10(14)3-4-11(12)16-13(17)5-6-15/h3-4,9H,2,5-8,15H2,1H3
InChIKeyPHXQRYQVIFNRAA-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.23
Rot. Bonds6

About 2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine

2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine (PubChem CID 46308639) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine
PubChem CID46308639
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine
SMILESCOCCCn1c(CCN)nc2ccc(Cl)cc21
InChIInChI=1S/C13H18ClN3O/c1-18-8-2-7-17-12-9-10(14)3-4-11(12)16-13(17)5-6-15/h3-4,9H,2,5-8,15H2,1H3
InChIKeyPHXQRYQVIFNRAA-UHFFFAOYSA-N
XLogP2.23
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]propan-1-amine
CID 46308643
3-[2-(2-aminoethyl)-6-chlorobenzimidazol-1-yl]propan-1-ol
CID 46308504
2-[6-chloro-1-(2-ethoxyethyl)benzimidazol-2-yl]ethanamine
CID 46309314
2-[5-chloro-1-(3-ethoxypropyl)benzimidazol-2-yl]ethanamine
CID 46308773
3-[5-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]propan-1-ol
CID 46308571
2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]ethanamine
CID 46310938
3-[2-(2-aminoethyl)-5-chlorobenzimidazol-1-yl]propan-1-ol
CID 46308503
6-chloro-2-(2-chloroethyl)-1-(4-methylpentyl)benzimidazole
CID 113316360
6-chloro-1-(2-methoxyethyl)-2-(phenoxymethyl)benzimidazole
CID 46309145
2-[1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]ethanamine
CID 171338197
6-chloro-1-(3-ethoxypropyl)-2-(naphthalen-1-ylmethyl)benzimidazole
CID 46308719
6-chloro-1-(2-methoxyethyl)-2-propan-2-ylbenzimidazole
CID 46309104

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine?
The IUPAC name of 2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine (CID 46308639) is 2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine.
What is the SMILES notation for 2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine?
The canonical SMILES for 2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine is COCCCn1c(CCN)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine?
The InChIKey is PHXQRYQVIFNRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-18-8-2-7-17-12-9-10(14)3-4-11(12)16-13(17)5-6-15/h3-4,9H,2,5-8,15H2,1H3.
What are the key properties of 2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine?
2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine has a molecular weight of 267.76 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine is sourced from PubChem (CID 46308639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).