3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline

C16H16ClN3 — CID 65345508

IUPAC3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline
SMILESCCn1c(Cc2cccc(N)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3/c1-2-20-15-7-6-12(17)10-14(15)19-16(20)9-11-4-3-5-13(18)8-11/h3-8,10H,2,9,18H2,1H3
InChIKeyQPJIDXCMIIGLQO-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.88
Rot. Bonds3

About 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline

3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline (PubChem CID 65345508) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline
PubChem CID65345508
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline
SMILESCCn1c(Cc2cccc(N)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3/c1-2-20-15-7-6-12(17)10-14(15)19-16(20)9-11-4-3-5-13(18)8-11/h3-8,10H,2,9,18H2,1H3
InChIKeyQPJIDXCMIIGLQO-UHFFFAOYSA-N
XLogP3.88
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline (CID 65345508) is 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline is CCn1c(Cc2cccc(N)c2)nc2cc(Cl)ccc21.
What is the InChIKey of 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is QPJIDXCMIIGLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-2-20-15-7-6-12(17)10-14(15)19-16(20)9-11-4-3-5-13(18)8-11/h3-8,10H,2,9,18H2,1H3.
What are the key properties of 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline?
3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 285.78 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 65345508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).