N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine

C14H19N3O — CID 63001060

IUPACN-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cncn2C)c1
InChIInChI=1S/C14H19N3O/c1-12-4-3-5-14(8-12)18-7-6-15-9-13-10-16-11-17(13)2/h3-5,8,10-11,15H,6-7,9H2,1-2H3
InChIKeyJLTARUSCDXXLQV-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.90
Rot. Bonds6

About N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine

N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine (PubChem CID 63001060) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine
PubChem CID63001060
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cncn2C)c1
InChIInChI=1S/C14H19N3O/c1-12-4-3-5-14(8-12)18-7-6-15-9-13-10-16-11-17(13)2/h3-5,8,10-11,15H,6-7,9H2,1-2H3
InChIKeyJLTARUSCDXXLQV-UHFFFAOYSA-N
XLogP1.90
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine
CID 107042297
N-[[3-[2-(3-methylphenoxy)ethyl]imidazol-4-yl]methyl]cyclopropanamine
CID 66151762
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 104878449
N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 112582261
N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 106816722
N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 66160166
2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol
CID 79831957
2-(3-methylphenoxy)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 62659459
N-[2-(3-methylphenoxy)ethyl]heptan-1-amine
CID 54797484
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(3-methylphenoxy)ethanamine
CID 115278977
2-(3-fluorophenoxy)-N-[(3-methylphenyl)methyl]ethanamine
CID 39360189
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102835122

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine (CID 63001060) is N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine is Cc1cccc(OCCNCc2cncn2C)c1.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine?
The InChIKey is JLTARUSCDXXLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-12-4-3-5-14(8-12)18-7-6-15-9-13-10-16-11-17(13)2/h3-5,8,10-11,15H,6-7,9H2,1-2H3.
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine?
N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine has a molecular weight of 245.33 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine is sourced from PubChem (CID 63001060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).