1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine

C14H19Cl2N3 — CID 104837914

IUPAC1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
SMILESCN(C)C(C)(C)Cn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C14H19Cl2N3/c1-14(2,18(3)4)9-19-11-7-5-6-10(16)13(11)17-12(19)8-15/h5-7H,8-9H2,1-4H3
InChIKeyIOIFUFPENBXZTK-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.77
Rot. Bonds4

About 1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine

1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine (PubChem CID 104837914) has the molecular formula C14H19Cl2N3 and a molecular weight of 300.23 g/mol. Its IUPAC name is 1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
PubChem CID104837914
Molecular FormulaC14H19Cl2N3
Molecular Weight300.23 g/mol
Exact Mass299.10
IUPAC Name1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
SMILESCN(C)C(C)(C)Cn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C14H19Cl2N3/c1-14(2,18(3)4)9-19-11-7-5-6-10(16)13(11)17-12(19)8-15/h5-7H,8-9H2,1-4H3
InChIKeyIOIFUFPENBXZTK-UHFFFAOYSA-N
XLogP3.77
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.77
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

2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile
CID 104719537
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide
CID 106278961
1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 113316328
1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
CID 104838039
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 104838576
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide
CID 104838622
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 104837307
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 104838062
4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 113459146
4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
CID 104837726

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine?
The IUPAC name of 1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine (CID 104837914) is 1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine.
What is the SMILES notation for 1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine?
The canonical SMILES for 1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine is CN(C)C(C)(C)Cn1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine?
The InChIKey is IOIFUFPENBXZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3/c1-14(2,18(3)4)9-19-11-7-5-6-10(16)13(11)17-12(19)8-15/h5-7H,8-9H2,1-4H3.
What are the key properties of 1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine?
1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine has a molecular weight of 300.23 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine is sourced from PubChem (CID 104837914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).