2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine

C13H17ClN4 — CID 66118351

IUPAC2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine
SMILESCN(C)c1ccc(NCc2cncn2C)cc1Cl
InChIInChI=1S/C13H17ClN4/c1-17(2)13-5-4-10(6-12(13)14)16-8-11-7-15-9-18(11)3/h4-7,9,16H,8H2,1-3H3
InChIKeyIXWLEQFDUHXYRD-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.75
Rot. Bonds4

About 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine

2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine (PubChem CID 66118351) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine
PubChem CID66118351
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine
SMILESCN(C)c1ccc(NCc2cncn2C)cc1Cl
InChIInChI=1S/C13H17ClN4/c1-17(2)13-5-4-10(6-12(13)14)16-8-11-7-15-9-18(11)3/h4-7,9,16H,8H2,1-3H3
InChIKeyIXWLEQFDUHXYRD-UHFFFAOYSA-N
XLogP2.75
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine (CID 66118351) is 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine is CN(C)c1ccc(NCc2cncn2C)cc1Cl.
What is the InChIKey of 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine?
The InChIKey is IXWLEQFDUHXYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-17(2)13-5-4-10(6-12(13)14)16-8-11-7-15-9-18(11)3/h4-7,9,16H,8H2,1-3H3.
What are the key properties of 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine?
2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine has a molecular weight of 264.76 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 66118351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).