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

C12H14ClN3O2 — CID 62762289

IUPAC2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline
SMILESCOc1cc(Cl)c(NCc2cnc[nH]2)cc1OC
InChIInChI=1S/C12H14ClN3O2/c1-17-11-3-9(13)10(4-12(11)18-2)15-6-8-5-14-7-16-8/h3-5,7,15H,6H2,1-2H3,(H,14,16)
InChIKeyPJUZSGQICJJXCR-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.69
Rot. Bonds5

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

2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline (PubChem CID 62762289) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline
PubChem CID62762289
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline
SMILESCOc1cc(Cl)c(NCc2cnc[nH]2)cc1OC
InChIInChI=1S/C12H14ClN3O2/c1-17-11-3-9(13)10(4-12(11)18-2)15-6-8-5-14-7-16-8/h3-5,7,15H,6H2,1-2H3,(H,14,16)
InChIKeyPJUZSGQICJJXCR-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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Related Compounds

5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline
CID 62761367
5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline
CID 62761956
2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66131103
4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
CID 59728218
methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate
CID 62761924
4-chloro-3-(1H-imidazol-5-ylmethylamino)benzenesulfonamide
CID 62763734
1-(2-bromo-4,5-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
CID 63378781
1-(3,4-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 55109973
2-chloro-4,5-dimethoxy-N-propylaniline
CID 43712569
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1H-imidazol-5-yl)propanamide
CID 110698008
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 64988465
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-dimethoxyaniline
CID 34068779

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline?
The IUPAC name of 2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline (CID 62762289) is 2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline.
What is the SMILES notation for 2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline?
The canonical SMILES for 2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline is COc1cc(Cl)c(NCc2cnc[nH]2)cc1OC.
What is the InChIKey of 2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline?
The InChIKey is PJUZSGQICJJXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-17-11-3-9(13)10(4-12(11)18-2)15-6-8-5-14-7-16-8/h3-5,7,15H,6H2,1-2H3,(H,14,16).
What are the key properties of 2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline?
2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-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 2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline is sourced from PubChem (CID 62762289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).