N'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine

C9H17ClN4 — CID 118970804

IUPACN'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1c(Cl)ncn1C
InChIInChI=1S/C9H17ClN4/c1-11-4-5-13(2)6-8-9(10)12-7-14(8)3/h7,11H,4-6H2,1-3H3
InChIKeyBJKPQSFBIMDNGH-UHFFFAOYSA-N
MW216.72 g/mol
LogP0.72
Rot. Bonds5

About N'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine

N'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 118970804) has the molecular formula C9H17ClN4 and a molecular weight of 216.72 g/mol. Its IUPAC name is N'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID118970804
Molecular FormulaC9H17ClN4
Molecular Weight216.72 g/mol
Exact Mass216.11
IUPAC NameN'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1c(Cl)ncn1C
InChIInChI=1S/C9H17ClN4/c1-11-4-5-13(2)6-8-9(10)12-7-14(8)3/h7,11H,4-6H2,1-3H3
InChIKeyBJKPQSFBIMDNGH-UHFFFAOYSA-N
XLogP0.72
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.72
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine (CID 118970804) is N'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1c(Cl)ncn1C.
What is the InChIKey of N'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is BJKPQSFBIMDNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN4/c1-11-4-5-13(2)6-8-9(10)12-7-14(8)3/h7,11H,4-6H2,1-3H3.
What are the key properties of N'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 216.72 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-3-methylimidazol-4-yl)methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 118970804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).