2-(3-imidazol-1-ylpropoxy)-4-methylaniline

C13H17N3O — CID 54961228

IUPAC2-(3-imidazol-1-ylpropoxy)-4-methylaniline
SMILESCc1ccc(N)c(OCCCn2ccnc2)c1
InChIInChI=1S/C13H17N3O/c1-11-3-4-12(14)13(9-11)17-8-2-6-16-7-5-15-10-16/h3-5,7,9-10H,2,6,8,14H2,1H3
InChIKeyLKWQERQROCBCCR-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.24
Rot. Bonds5

About 2-(3-imidazol-1-ylpropoxy)-4-methylaniline

2-(3-imidazol-1-ylpropoxy)-4-methylaniline (PubChem CID 54961228) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropoxy)-4-methylaniline.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropoxy)-4-methylaniline
PubChem CID54961228
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-(3-imidazol-1-ylpropoxy)-4-methylaniline
SMILESCc1ccc(N)c(OCCCn2ccnc2)c1
InChIInChI=1S/C13H17N3O/c1-11-3-4-12(14)13(9-11)17-8-2-6-16-7-5-15-10-16/h3-5,7,9-10H,2,6,8,14H2,1H3
InChIKeyLKWQERQROCBCCR-UHFFFAOYSA-N
XLogP2.24
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-imidazol-1-ylpropoxy)-5-methylphenyl]butan-2-amine
CID 63326379
1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole
CID 61492800
1-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]imidazole
CID 2923427
1-[4-(2,3,5-trimethylphenoxy)butyl]imidazole
CID 2843850
1-[4-(3-methylphenoxy)butyl]imidazole
CID 2841395
2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline
CID 79142713
1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole
CID 2995325
5-bromo-2-(3-imidazol-1-ylpropoxy)-3-methylaniline
CID 79842991
2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine
CID 137462166
2-(3-methoxypropoxy)-4-methylaniline
CID 26189547
[4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid
CID 63216731
4-amino-N-(3-imidazol-1-ylpropyl)-3-methoxybenzamide
CID 104782388

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropoxy)-4-methylaniline?
The IUPAC name of 2-(3-imidazol-1-ylpropoxy)-4-methylaniline (CID 54961228) is 2-(3-imidazol-1-ylpropoxy)-4-methylaniline.
What is the SMILES notation for 2-(3-imidazol-1-ylpropoxy)-4-methylaniline?
The canonical SMILES for 2-(3-imidazol-1-ylpropoxy)-4-methylaniline is Cc1ccc(N)c(OCCCn2ccnc2)c1.
What is the InChIKey of 2-(3-imidazol-1-ylpropoxy)-4-methylaniline?
The InChIKey is LKWQERQROCBCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-11-3-4-12(14)13(9-11)17-8-2-6-16-7-5-15-10-16/h3-5,7,9-10H,2,6,8,14H2,1H3.
What are the key properties of 2-(3-imidazol-1-ylpropoxy)-4-methylaniline?
2-(3-imidazol-1-ylpropoxy)-4-methylaniline has a molecular weight of 231.30 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropoxy)-4-methylaniline is sourced from PubChem (CID 54961228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).