2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline

C16H16N4 — CID 66387858

IUPAC2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline
SMILESNc1ccccc1CNc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C16H16N4/c17-15-4-2-1-3-13(15)9-19-14-7-5-12(6-8-14)16-10-18-11-20-16/h1-8,10-11,19H,9,17H2,(H,18,20)
InChIKeyPOPCVSZHBYDYFW-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.27
Rot. Bonds4

About 2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline

2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline (PubChem CID 66387858) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline.

Molecular Properties

Compound Name2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline
PubChem CID66387858
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline
SMILESNc1ccccc1CNc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C16H16N4/c17-15-4-2-1-3-13(15)9-19-14-7-5-12(6-8-14)16-10-18-11-20-16/h1-8,10-11,19H,9,17H2,(H,18,20)
InChIKeyPOPCVSZHBYDYFW-UHFFFAOYSA-N
XLogP3.27
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol
CID 61391383
4-(1H-imidazol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132582
4-(1H-imidazol-5-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62473499
4-(1H-imidazol-5-yl)-N-(thiophen-3-ylmethyl)aniline
CID 43722426
N-[(3,4-difluorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline
CID 43722402
4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43722371
4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile
CID 43722436
2-(1H-imidazol-5-yl)aniline
CID 14698017
2-(1H-imidazol-5-yl)aniline;dihydrochloride
CID 155973164
4-(1H-imidazol-5-yl)-N-pentylaniline
CID 43722360
N-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline
CID 83232606
3-(1H-imidazol-5-yl)-N-[(4-phenylphenyl)methyl]aniline
CID 6482257

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline?
The IUPAC name of 2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline (CID 66387858) is 2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline.
What is the SMILES notation for 2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline?
The canonical SMILES for 2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline is Nc1ccccc1CNc1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of 2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline?
The InChIKey is POPCVSZHBYDYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c17-15-4-2-1-3-13(15)9-19-14-7-5-12(6-8-14)16-10-18-11-20-16/h1-8,10-11,19H,9,17H2,(H,18,20).
What are the key properties of 2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline?
2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline has a molecular weight of 264.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline is sourced from PubChem (CID 66387858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).