N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine

C16H23N3O — CID 114527116

IUPACN-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCc2nccn2C)cc1
InChIInChI=1S/C16H23N3O/c1-3-9-17-13-14-4-6-15(7-5-14)20-12-8-16-18-10-11-19(16)2/h4-7,10-11,17H,3,8-9,12-13H2,1-2H3
InChIKeyXEVQPMGYHZWXOY-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.54
Rot. Bonds8

About N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine

N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 114527116) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID114527116
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCc2nccn2C)cc1
InChIInChI=1S/C16H23N3O/c1-3-9-17-13-14-4-6-15(7-5-14)20-12-8-16-18-10-11-19(16)2/h4-7,10-11,17H,3,8-9,12-13H2,1-2H3
InChIKeyXEVQPMGYHZWXOY-UHFFFAOYSA-N
XLogP2.54
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.54
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

N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527207
N-[[4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 114531994
2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 61214878
4-[2-(1-methylimidazol-2-yl)ethoxy]phenol
CID 114528497
N-[[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527230
N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 61214414
1-[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]propan-2-amine
CID 114527270
2-(4-methoxyphenoxy)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 60697211
2-(1-methylimidazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437741
N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline
CID 61214429
N-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]phenyl]methyl]propan-1-amine
CID 79737937
N-[[3-fluoro-5-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 114527311

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine (CID 114527116) is N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCCc2nccn2C)cc1.
What is the InChIKey of N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is XEVQPMGYHZWXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-3-9-17-13-14-4-6-15(7-5-14)20-12-8-16-18-10-11-19(16)2/h4-7,10-11,17H,3,8-9,12-13H2,1-2H3.
What are the key properties of N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine?
N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine has a molecular weight of 273.38 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114527116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).