4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline

C17H18ClN3 — CID 115473043

IUPAC4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
SMILESCC(C)n1c(Cc2ccc(N)cc2)nc2ccc(Cl)cc21
InChIInChI=1S/C17H18ClN3/c1-11(2)21-16-10-13(18)5-8-15(16)20-17(21)9-12-3-6-14(19)7-4-12/h3-8,10-11H,9,19H2,1-2H3
InChIKeyXGQWBLKXNTUWEE-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.44
Rot. Bonds3

About 4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline

4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline (PubChem CID 115473043) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
PubChem CID115473043
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
SMILESCC(C)n1c(Cc2ccc(N)cc2)nc2ccc(Cl)cc21
InChIInChI=1S/C17H18ClN3/c1-11(2)21-16-10-13(18)5-8-15(16)20-17(21)9-12-3-6-14(19)7-4-12/h3-8,10-11H,9,19H2,1-2H3
InChIKeyXGQWBLKXNTUWEE-UHFFFAOYSA-N
XLogP4.44
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methanamine;dihydrochloride
CID 112758022
4-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]phenol
CID 60785204
2-(aminomethyl)-3-propan-2-ylbenzimidazol-5-amine
CID 84777993
2-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]butan-1-amine
CID 115473141
2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 46310662
6-chloro-2-[(4-chlorophenyl)methyl]-1-ethylbenzimidazole
CID 46310462
4-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-fluoroaniline
CID 107793667
1-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 46310660
3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
CID 65346686
5-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)pyridin-3-amine
CID 115473071
2-[6-chloro-1-(2-methylpropyl)benzimidazol-2-yl]ethanamine
CID 46310938
6-chloro-2-(chloromethyl)-1-(3-ethylpentan-2-yl)benzimidazole
CID 113316375

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline (CID 115473043) is 4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline is CC(C)n1c(Cc2ccc(N)cc2)nc2ccc(Cl)cc21.
What is the InChIKey of 4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is XGQWBLKXNTUWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-11(2)21-16-10-13(18)5-8-15(16)20-17(21)9-12-3-6-14(19)7-4-12/h3-8,10-11H,9,19H2,1-2H3.
What are the key properties of 4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline?
4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 299.81 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 115473043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).