3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline

C17H18ClN3 — CID 65345825

IUPAC3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline
SMILESCCCn1c(Cc2cccc(N)c2)nc2cccc(Cl)c21
InChIInChI=1S/C17H18ClN3/c1-2-9-21-16(11-12-5-3-6-13(19)10-12)20-15-8-4-7-14(18)17(15)21/h3-8,10H,2,9,11,19H2,1H3
InChIKeyXZZJBUQLKNTIMB-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.27
Rot. Bonds4

About 3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline

3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline (PubChem CID 65345825) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline
PubChem CID65345825
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline
SMILESCCCn1c(Cc2cccc(N)c2)nc2cccc(Cl)c21
InChIInChI=1S/C17H18ClN3/c1-2-9-21-16(11-12-5-3-6-13(19)10-12)20-15-8-4-7-14(18)17(15)21/h3-8,10H,2,9,11,19H2,1H3
InChIKeyXZZJBUQLKNTIMB-UHFFFAOYSA-N
XLogP4.27
TPSA43.84 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 ≤ 54.27
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-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline (CID 65345825) is 3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline is CCCn1c(Cc2cccc(N)c2)nc2cccc(Cl)c21.
What is the InChIKey of 3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is XZZJBUQLKNTIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-2-9-21-16(11-12-5-3-6-13(19)10-12)20-15-8-4-7-14(18)17(15)21/h3-8,10H,2,9,11,19H2,1H3.
What are the key properties of 3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline?
3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 299.81 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-1-propylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 65345825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).