N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine

C16H23Cl2N3 — CID 106004805

IUPACN-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine
SMILESCCC(C)N(C)CCn1c(C(C)Cl)nc2cccc(Cl)c21
InChIInChI=1S/C16H23Cl2N3/c1-5-11(2)20(4)9-10-21-15-13(18)7-6-8-14(15)19-16(21)12(3)17/h6-8,11-12H,5,9-10H2,1-4H3
InChIKeyMFNKRXWFPOGWCY-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.72
Rot. Bonds6

About N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine

N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine (PubChem CID 106004805) has the molecular formula C16H23Cl2N3 and a molecular weight of 328.29 g/mol. Its IUPAC name is N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine
PubChem CID106004805
Molecular FormulaC16H23Cl2N3
Molecular Weight328.29 g/mol
Exact Mass327.13
IUPAC NameN-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine
SMILESCCC(C)N(C)CCn1c(C(C)Cl)nc2cccc(Cl)c21
InChIInChI=1S/C16H23Cl2N3/c1-5-11(2)20(4)9-10-21-15-13(18)7-6-8-14(15)19-16(21)12(3)17/h6-8,11-12H,5,9-10H2,1-4H3
InChIKeyMFNKRXWFPOGWCY-UHFFFAOYSA-N
XLogP4.72
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666503
7-chloro-2-[(1S)-1-chloroethyl]-1-ethylbenzimidazole
CID 93303287
7-chloro-2-(1-chloroethyl)-1-pentylbenzimidazole
CID 43666215
7-chloro-2-(1-chloroethyl)-1-(2-methylbutyl)benzimidazole
CID 55221624
7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959987
7-chloro-2-(1-chloroethyl)-1-(3-propoxypropyl)benzimidazole
CID 82944116
7-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)benzimidazole
CID 63544860
7-chloro-2-(1-chloroethyl)-1-(2,2-dimethylbutyl)benzimidazole
CID 103463020
5-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240470
4-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863795
4-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]morpholine
CID 43666388
7-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 43666114

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine?
The IUPAC name of N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine (CID 106004805) is N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine.
What is the SMILES notation for N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine?
The canonical SMILES for N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine is CCC(C)N(C)CCn1c(C(C)Cl)nc2cccc(Cl)c21.
What is the InChIKey of N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine?
The InChIKey is MFNKRXWFPOGWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3/c1-5-11(2)20(4)9-10-21-15-13(18)7-6-8-14(15)19-16(21)12(3)17/h6-8,11-12H,5,9-10H2,1-4H3.
What are the key properties of N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine?
N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine has a molecular weight of 328.29 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]-N-methylbutan-2-amine is sourced from PubChem (CID 106004805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).