3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline

C20H22N4 — CID 157330258

IUPAC3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline
SMILESC=C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc(N)c1
InChIInChI=1S/C20H22N4/c1-15(21)10-20-19(12-16-6-3-2-4-7-16)23-14-24(20)13-17-8-5-9-18(22)11-17/h2-9,11,14H,1,10,12-13,21-22H2
InChIKeyFTOGHIYASTUOHB-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.12
Rot. Bonds6

About 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline

3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline (PubChem CID 157330258) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline
PubChem CID157330258
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline
SMILESC=C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc(N)c1
InChIInChI=1S/C20H22N4/c1-15(21)10-20-19(12-16-6-3-2-4-7-16)23-14-24(20)13-17-8-5-9-18(22)11-17/h2-9,11,14H,1,10,12-13,21-22H2
InChIKeyFTOGHIYASTUOHB-UHFFFAOYSA-N
XLogP3.12
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-3H-1,3-benzothiazol-2-one
CID 157287435
2-[3-(2H-benzotriazol-5-ylmethyl)-5-benzylimidazol-4-yl]acetamide
CID 134376759
2-[5-benzyl-3-(1H-indazol-5-ylmethyl)imidazol-4-yl]acetamide
CID 134376861
2-[5-benzyl-3-[(2-oxo-3H-1,3-benzothiazol-5-yl)methyl]imidazol-4-yl]acetamide
CID 134376802
3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol
CID 159562587
3-[[5-(2-aminoprop-2-enyl)-4-[(5-methyl-1H-pyrazol-4-yl)methyl]imidazol-1-yl]methyl]phenol;4-[5-benzyl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]butan-2-one;3-[[4-benzyl-5-(2-methylpropyl)imidazol-1-yl]methyl]phenol;2-[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]acetamide;4-[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]butan-2-one;3-[[5-(2-hydroxypropyl)-4-(5-methyl-1H-pyrazol-4-yl)imidazol-1-yl]methyl]phenol
CID 160849119
1-[3-[(3-aminophenyl)methyl]-5-phenylimidazol-4-yl]propan-2-ol;3-[1-(3-aminophenyl)-4-phenylpiperazin-2-yl]propanamide;3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline;5-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]benzene-1,3-diol;3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]-N-isocyanoaniline;3-[1-[3-(carbamoylamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;3-[1-[3-(cyanoamino)phenyl]-4-phenylpiperazin-2-yl]propanamide;1-[3-[(3-ethylphenyl)methyl]-5-phenylimidazol-4-yl]propan-2-ol
CID 159168103
CID 159681169
CID 159681169
3-benzyl-5-ethylimidazol-4-amine
CID 58192367
1-benzylbenzimidazol-5-amine;trihydrochloride
CID 53422372
3-[5-benzyl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]-5-methylidenepyrrol-2-one
CID 158216611
1-[3-[[3-(2-methylprop-2-enyl)phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol
CID 157184738

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline?
The IUPAC name of 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline (CID 157330258) is 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline.
What is the SMILES notation for 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline?
The canonical SMILES for 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline is C=C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc(N)c1.
What is the InChIKey of 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline?
The InChIKey is FTOGHIYASTUOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c1-15(21)10-20-19(12-16-6-3-2-4-7-16)23-14-24(20)13-17-8-5-9-18(22)11-17/h2-9,11,14H,1,10,12-13,21-22H2.
What are the key properties of 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline?
3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline has a molecular weight of 318.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline is sourced from PubChem (CID 157330258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).