N,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine

C13H19Cl2N3 — CID 123641328

IUPACN,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine
SMILESCC1Nc2cc(N(CCCl)CCCl)ccc2N1C
InChIInChI=1S/C13H19Cl2N3/c1-10-16-12-9-11(3-4-13(12)17(10)2)18(7-5-14)8-6-15/h3-4,9-10,16H,5-8H2,1-2H3
InChIKeyLKBICANBFZZNDS-UHFFFAOYSA-N
MW288.22 g/mol
LogP3.18
Rot. Bonds5

About N,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine

N,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine (PubChem CID 123641328) has the molecular formula C13H19Cl2N3 and a molecular weight of 288.22 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine
PubChem CID123641328
Molecular FormulaC13H19Cl2N3
Molecular Weight288.22 g/mol
Exact Mass287.10
IUPAC NameN,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine
SMILESCC1Nc2cc(N(CCCl)CCCl)ccc2N1C
InChIInChI=1S/C13H19Cl2N3/c1-10-16-12-9-11(3-4-13(12)17(10)2)18(7-5-14)8-6-15/h3-4,9-10,16H,5-8H2,1-2H3
InChIKeyLKBICANBFZZNDS-UHFFFAOYSA-N
XLogP3.18
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
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 N,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine?
The IUPAC name of N,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine (CID 123641328) is N,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine.
What is the SMILES notation for N,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine?
The canonical SMILES for N,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine is CC1Nc2cc(N(CCCl)CCCl)ccc2N1C.
What is the InChIKey of N,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine?
The InChIKey is LKBICANBFZZNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N3/c1-10-16-12-9-11(3-4-13(12)17(10)2)18(7-5-14)8-6-15/h3-4,9-10,16H,5-8H2,1-2H3.
What are the key properties of N,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine?
N,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine has a molecular weight of 288.22 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-1,2-dimethyl-2,3-dihydrobenzimidazol-5-amine is sourced from PubChem (CID 123641328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).