N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline

C17H18ClN3 — CID 115472577

IUPACN-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline
SMILESCCn1c(CNc2ccc(C)cc2)nc2ccc(Cl)cc21
InChIInChI=1S/C17H18ClN3/c1-3-21-16-10-13(18)6-9-15(16)20-17(21)11-19-14-7-4-12(2)5-8-14/h4-10,19H,3,11H2,1-2H3
InChIKeyZSDDVPKBVGULQJ-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.63
Rot. Bonds4

About N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline

N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline (PubChem CID 115472577) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline
PubChem CID115472577
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC NameN-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline
SMILESCCn1c(CNc2ccc(C)cc2)nc2ccc(Cl)cc21
InChIInChI=1S/C17H18ClN3/c1-3-21-16-10-13(18)6-9-15(16)20-17(21)11-19-14-7-4-12(2)5-8-14/h4-10,19H,3,11H2,1-2H3
InChIKeyZSDDVPKBVGULQJ-UHFFFAOYSA-N
XLogP4.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline?
The IUPAC name of N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline (CID 115472577) is N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline?
The canonical SMILES for N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline is CCn1c(CNc2ccc(C)cc2)nc2ccc(Cl)cc21.
What is the InChIKey of N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline?
The InChIKey is ZSDDVPKBVGULQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-3-21-16-10-13(18)6-9-15(16)20-17(21)11-19-14-7-4-12(2)5-8-14/h4-10,19H,3,11H2,1-2H3.
What are the key properties of N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline?
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline has a molecular weight of 299.81 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline is sourced from PubChem (CID 115472577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).