2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine

C12H16ClN3 — CID 83017764

IUPAC2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2N(C)C
InChIInChI=1S/C12H16ClN3/c1-8-5-6-11-10(7-8)14-12(9(2)13)16(11)15(3)4/h5-7,9H,1-4H3
InChIKeyDMYMWPUVUIMXTQ-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.84
Rot. Bonds2

About 2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine

2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine (PubChem CID 83017764) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine.

Molecular Properties

Compound Name2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine
PubChem CID83017764
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2N(C)C
InChIInChI=1S/C12H16ClN3/c1-8-5-6-11-10(7-8)14-12(9(2)13)16(11)15(3)4/h5-7,9H,1-4H3
InChIKeyDMYMWPUVUIMXTQ-UHFFFAOYSA-N
XLogP2.84
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine?
The IUPAC name of 2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine (CID 83017764) is 2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine.
What is the SMILES notation for 2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine?
The canonical SMILES for 2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine is Cc1ccc2c(c1)nc(C(C)Cl)n2N(C)C.
What is the InChIKey of 2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine?
The InChIKey is DMYMWPUVUIMXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-8-5-6-11-10(7-8)14-12(9(2)13)16(11)15(3)4/h5-7,9H,1-4H3.
What are the key properties of 2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine?
2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine has a molecular weight of 237.73 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-N,N,5-trimethylbenzimidazol-1-amine is sourced from PubChem (CID 83017764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).