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

C12H15N3O2 — CID 54976157

IUPACN-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline
SMILESCOc1ccc(NCc2ncc[nH]2)c(OC)c1
InChIInChI=1S/C12H15N3O2/c1-16-9-3-4-10(11(7-9)17-2)15-8-12-13-5-6-14-12/h3-7,15H,8H2,1-2H3,(H,13,14)
InChIKeyJQHBDABFHNUGKQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.04
Rot. Bonds5

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

N-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline (PubChem CID 54976157) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline
PubChem CID54976157
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline
SMILESCOc1ccc(NCc2ncc[nH]2)c(OC)c1
InChIInChI=1S/C12H15N3O2/c1-16-9-3-4-10(11(7-9)17-2)15-8-12-13-5-6-14-12/h3-7,15H,8H2,1-2H3,(H,13,14)
InChIKeyJQHBDABFHNUGKQ-UHFFFAOYSA-N
XLogP2.04
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.04
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

N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline
CID 54976268
N-(1H-imidazol-2-ylmethyl)-5-methoxypyrimidin-2-amine
CID 114600639
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
(2,4-dimethoxyphenyl)-[4-(1H-imidazol-2-ylmethylamino)piperidin-1-yl]methanone
CID 119111699
1-(2-bromo-4-methoxyphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 112748930
2-(1H-imidazol-2-ylmethylcarbamoylamino)-4-methoxybenzoic acid
CID 115412295
N-[(3,4-dichlorophenyl)methyl]-2,4-dimethoxyaniline
CID 28537972
6-[(2,4-dimethoxyanilino)methyl]pyridin-3-ol
CID 79775559
2-[(2,4-dimethoxyanilino)methyl]-5-methoxyphenol
CID 61268572
N-(2,4-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82084110
N-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 54976078

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline (CID 54976157) is N-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline is COc1ccc(NCc2ncc[nH]2)c(OC)c1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline?
The InChIKey is JQHBDABFHNUGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-16-9-3-4-10(11(7-9)17-2)15-8-12-13-5-6-14-12/h3-7,15H,8H2,1-2H3,(H,13,14).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline?
N-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline has a molecular weight of 233.27 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-2,4-dimethoxyaniline is sourced from PubChem (CID 54976157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).