2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine

C16H24ClN3 — CID 82334199

IUPAC2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine
SMILESCC(C)c1ccc2c(c1)nc(C(C)Cl)n2CCN(C)C
InChIInChI=1S/C16H24ClN3/c1-11(2)13-6-7-15-14(10-13)18-16(12(3)17)20(15)9-8-19(4)5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyMHJXMXACMNLCQY-UHFFFAOYSA-N
MW293.84 g/mol
LogP4.02
Rot. Bonds5

About 2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine

2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine (PubChem CID 82334199) has the molecular formula C16H24ClN3 and a molecular weight of 293.84 g/mol. Its IUPAC name is 2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine
PubChem CID82334199
Molecular FormulaC16H24ClN3
Molecular Weight293.84 g/mol
Exact Mass293.17
IUPAC Name2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine
SMILESCC(C)c1ccc2c(c1)nc(C(C)Cl)n2CCN(C)C
InChIInChI=1S/C16H24ClN3/c1-11(2)13-6-7-15-14(10-13)18-16(12(3)17)20(15)9-8-19(4)5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyMHJXMXACMNLCQY-UHFFFAOYSA-N
XLogP4.02
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 54.02
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

1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylbenzimidazol-2-yl]ethanamine
CID 82333992
1-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylbenzimidazol-2-yl]propan-1-amine
CID 82334045
2-[2-(1-chloroethyl)-5-ethylbenzimidazol-1-yl]-N,N-dimethylethanamine
CID 82333823
2-[2-(1-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine
CID 115502152
2-[2-(aminomethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine
CID 82333974
2-(1-chloroethyl)-5-propan-2-yl-1-prop-2-enylbenzimidazole
CID 82334188
2-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylbenzimidazol-2-yl]acetic acid
CID 82333901
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine
CID 62640923
2-[1-[2-(dimethylamino)ethyl]-2-propan-2-ylbenzimidazol-5-yl]acetic acid
CID 82142232
1-[1-[2-(dimethylamino)ethyl]-2-propan-2-ylbenzimidazol-5-yl]ethanone
CID 94743219
3-[2-(1-chloroethyl)imidazo[4,5-c]pyridin-1-yl]-N,N-dimethylpropan-1-amine
CID 79292216
4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 65346195

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine (CID 82334199) is 2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine is CC(C)c1ccc2c(c1)nc(C(C)Cl)n2CCN(C)C.
What is the InChIKey of 2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is MHJXMXACMNLCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3/c1-11(2)13-6-7-15-14(10-13)18-16(12(3)17)20(15)9-8-19(4)5/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of 2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine?
2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 293.84 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 82334199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).