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

C12H21ClN4 — CID 79121491

IUPAC4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine
SMILESCN(Cc1ncc(Cl)n1C)C1CCC(N)CC1
InChIInChI=1S/C12H21ClN4/c1-16(10-5-3-9(14)4-6-10)8-12-15-7-11(13)17(12)2/h7,9-10H,3-6,8,14H2,1-2H3
InChIKeyGZRJEBPUDSDTMX-UHFFFAOYSA-N
MW256.78 g/mol
LogP1.78
Rot. Bonds3

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

4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine (PubChem CID 79121491) has the molecular formula C12H21ClN4 and a molecular weight of 256.78 g/mol. Its IUPAC name is 4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine
PubChem CID79121491
Molecular FormulaC12H21ClN4
Molecular Weight256.78 g/mol
Exact Mass256.15
IUPAC Name4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine
SMILESCN(Cc1ncc(Cl)n1C)C1CCC(N)CC1
InChIInChI=1S/C12H21ClN4/c1-16(10-5-3-9(14)4-6-10)8-12-15-7-11(13)17(12)2/h7,9-10H,3-6,8,14H2,1-2H3
InChIKeyGZRJEBPUDSDTMX-UHFFFAOYSA-N
XLogP1.78
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine (CID 79121491) is 4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine is CN(Cc1ncc(Cl)n1C)C1CCC(N)CC1.
What is the InChIKey of 4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine?
The InChIKey is GZRJEBPUDSDTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4/c1-16(10-5-3-9(14)4-6-10)8-12-15-7-11(13)17(12)2/h7,9-10H,3-6,8,14H2,1-2H3.
What are the key properties of 4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine?
4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine has a molecular weight of 256.78 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 79121491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).