4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline

C17H18IN3 — CID 63422265

IUPAC4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline
SMILESCCCn1c(CNc2ccc(I)cc2)nc2ccccc21
InChIInChI=1S/C17H18IN3/c1-2-11-21-16-6-4-3-5-15(16)20-17(21)12-19-14-9-7-13(18)8-10-14/h3-10,19H,2,11-12H2,1H3
InChIKeyHBKWPVIKRFLXSY-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.66
Rot. Bonds5

About 4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline

4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline (PubChem CID 63422265) has the molecular formula C17H18IN3 and a molecular weight of 391.26 g/mol. Its IUPAC name is 4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline
PubChem CID63422265
Molecular FormulaC17H18IN3
Molecular Weight391.26 g/mol
Exact Mass391.05
IUPAC Name4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline
SMILESCCCn1c(CNc2ccc(I)cc2)nc2ccccc21
InChIInChI=1S/C17H18IN3/c1-2-11-21-16-6-4-3-5-15(16)20-17(21)12-19-14-9-7-13(18)8-10-14/h3-10,19H,2,11-12H2,1H3
InChIKeyHBKWPVIKRFLXSY-UHFFFAOYSA-N
XLogP4.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
2-[(1-propylbenzimidazol-2-yl)methylamino]ethanol
CID 54905664
2,2,3,3-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]cyclopropan-1-amine
CID 79352406
1-propyl-2-[(1-propylbenzimidazol-2-yl)methoxymethyl]benzimidazole
CID 11302951
3-methyl-N-[(1-propylbenzimidazol-2-yl)methyl]butan-1-amine
CID 54906185
2,2-dimethyl-3-(1-propylbenzimidazol-2-yl)propanoic acid
CID 79753577
N-[(1-ethylbenzimidazol-2-yl)methyl]-6-fluoropyridin-3-amine
CID 103825866
N-[(1-methylcyclobutyl)methyl]-1-(1-propylbenzimidazol-2-yl)methanamine
CID 103735922
trifluoro-[(1-propylbenzimidazol-2-yl)methyl]boranuide
CID 79753961
2-(2-phenylethyl)-1-propylbenzimidazole
CID 969694
1-[(4-iodophenyl)methyl]-2-propylbenzimidazole
CID 115970804
1-(tert-butylamino)-3-(1-propylbenzimidazol-2-yl)propan-2-ol
CID 79757629

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline (CID 63422265) is 4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline is CCCn1c(CNc2ccc(I)cc2)nc2ccccc21.
What is the InChIKey of 4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is HBKWPVIKRFLXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3/c1-2-11-21-16-6-4-3-5-15(16)20-17(21)12-19-14-9-7-13(18)8-10-14/h3-10,19H,2,11-12H2,1H3.
What are the key properties of 4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline?
4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 391.26 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(1-propylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 63422265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).