3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline

C15H17N5 — CID 82558685

IUPAC3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline
SMILESCn1ccnc1Cn1ccnc1Cc1cccc(N)c1
InChIInChI=1S/C15H17N5/c1-19-7-5-18-15(19)11-20-8-6-17-14(20)10-12-3-2-4-13(16)9-12/h2-9H,10-11,16H2,1H3
InChIKeyBDFJFMMVEWPCRQ-UHFFFAOYSA-N
MW267.34 g/mol
LogP1.84
Rot. Bonds4

About 3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline

3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline (PubChem CID 82558685) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline
PubChem CID82558685
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline
SMILESCn1ccnc1Cn1ccnc1Cc1cccc(N)c1
InChIInChI=1S/C15H17N5/c1-19-7-5-18-15(19)11-20-8-6-17-14(20)10-12-3-2-4-13(16)9-12/h2-9H,10-11,16H2,1H3
InChIKeyBDFJFMMVEWPCRQ-UHFFFAOYSA-N
XLogP1.84
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558720
3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline
CID 82558722
methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate
CID 82558676
3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558402
1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one
CID 116577218
1-(3-aminophenyl)-5-(1-methylimidazol-2-yl)pentan-3-one
CID 114533349
4-[[1-[[3-(aminomethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558654
3-[(1-methylimidazol-2-yl)methoxy]aniline
CID 39201154
3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 79133511
[4-[[2-[(3-bromophenyl)methyl]imidazol-1-yl]methyl]phenyl]methanamine
CID 82558174
[3-[[2-[(3-bromophenyl)methyl]imidazol-1-yl]methyl]phenyl]methanamine
CID 82558173
4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine
CID 82558169

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline?
The IUPAC name of 3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline (CID 82558685) is 3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline.
What is the SMILES notation for 3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline?
The canonical SMILES for 3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline is Cn1ccnc1Cn1ccnc1Cc1cccc(N)c1.
What is the InChIKey of 3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline?
The InChIKey is BDFJFMMVEWPCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-19-7-5-18-15(19)11-20-8-6-17-14(20)10-12-3-2-4-13(16)9-12/h2-9H,10-11,16H2,1H3.
What are the key properties of 3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline?
3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline has a molecular weight of 267.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline is sourced from PubChem (CID 82558685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).