5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline

C12H14ClN3O2 — CID 62761367

IUPAC5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline
SMILESCOc1cc(OC)c(NCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C12H14ClN3O2/c1-17-11-4-12(18-2)10(3-9(11)13)15-6-8-5-14-7-16-8/h3-5,7,15H,6H2,1-2H3,(H,14,16)
InChIKeyJAJGRWQNQRWBGO-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.69
Rot. Bonds5

About 5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline

5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline (PubChem CID 62761367) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline.

Molecular Properties

Compound Name5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline
PubChem CID62761367
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline
SMILESCOc1cc(OC)c(NCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C12H14ClN3O2/c1-17-11-4-12(18-2)10(3-9(11)13)15-6-8-5-14-7-16-8/h3-5,7,15H,6H2,1-2H3,(H,14,16)
InChIKeyJAJGRWQNQRWBGO-UHFFFAOYSA-N
XLogP2.69
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline?
The IUPAC name of 5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline (CID 62761367) is 5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline.
What is the SMILES notation for 5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline?
The canonical SMILES for 5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline is COc1cc(OC)c(NCc2cnc[nH]2)cc1Cl.
What is the InChIKey of 5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline?
The InChIKey is JAJGRWQNQRWBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-17-11-4-12(18-2)10(3-9(11)13)15-6-8-5-14-7-16-8/h3-5,7,15H,6H2,1-2H3,(H,14,16).
What are the key properties of 5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline?
5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline has a molecular weight of 267.72 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline is sourced from PubChem (CID 62761367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).