N-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine

C16H15Cl2N3 — CID 22427243

IUPACN-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine
SMILESCCn1cnc2cc(NCc3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C16H15Cl2N3/c1-2-21-10-20-15-8-13(5-6-16(15)21)19-9-11-3-4-12(17)7-14(11)18/h3-8,10,19H,2,9H2,1H3
InChIKeyANDQOMLQQFHNIU-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.98
Rot. Bonds4

About N-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine

N-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine (PubChem CID 22427243) has the molecular formula C16H15Cl2N3 and a molecular weight of 320.22 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine
PubChem CID22427243
Molecular FormulaC16H15Cl2N3
Molecular Weight320.22 g/mol
Exact Mass319.06
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine
SMILESCCn1cnc2cc(NCc3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C16H15Cl2N3/c1-2-21-10-20-15-8-13(5-6-16(15)21)19-9-11-3-4-12(17)7-14(11)18/h3-8,10,19H,2,9H2,1H3
InChIKeyANDQOMLQQFHNIU-UHFFFAOYSA-N
XLogP4.98
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_bim(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine (CID 22427243) is N-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine is CCn1cnc2cc(NCc3ccc(Cl)cc3Cl)ccc21.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine?
The InChIKey is ANDQOMLQQFHNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3/c1-2-21-10-20-15-8-13(5-6-16(15)21)19-9-11-3-4-12(17)7-14(11)18/h3-8,10,19H,2,9H2,1H3.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine?
N-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine has a molecular weight of 320.22 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-1-ethylbenzimidazol-5-amine is sourced from PubChem (CID 22427243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).