N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine

C13H18N4O — CID 113375117

IUPACN-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine
SMILESCOCc1ccc(CNCCn2ccnn2)cc1
InChIInChI=1S/C13H18N4O/c1-18-11-13-4-2-12(3-5-13)10-14-6-8-17-9-7-15-16-17/h2-5,7,9,14H,6,8,10-11H2,1H3
InChIKeyQBXZSMTUMNTLNB-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.21
Rot. Bonds7

About N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine

N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine (PubChem CID 113375117) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine
PubChem CID113375117
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine
SMILESCOCc1ccc(CNCCn2ccnn2)cc1
InChIInChI=1S/C13H18N4O/c1-18-11-13-4-2-12(3-5-13)10-14-6-8-17-9-7-15-16-17/h2-5,7,9,14H,6,8,10-11H2,1H3
InChIKeyQBXZSMTUMNTLNB-UHFFFAOYSA-N
XLogP1.21
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethylphenyl)methyl]-2-(triazol-1-yl)ethanamine
CID 113375127
N-[(5-methyl-3-pyridinyl)methyl]-2-(triazol-1-yl)ethanamine
CID 102881039
N-[(2-methyltetrazol-5-yl)methyl]-2-(triazol-1-yl)ethanamine
CID 107042671
3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 103263491
2-(2-methylpyrazol-3-yl)-N-[2-(triazol-1-yl)ethyl]ethanamine
CID 103002040
N-[(1-ethenylpyrazol-4-yl)methyl]-2-(triazol-1-yl)ethanamine
CID 106937288
N'-hydroxy-4-[[2-(triazol-1-yl)ethylamino]methyl]pyridine-2-carboximidamide
CID 136824793
1-[4-(methoxymethyl)phenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884557
benzyl N-[2-(triazol-1-yl)ethyl]carbamate
CID 130166648
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine
CID 106263716
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(triazol-1-yl)ethanamine
CID 104879611
N-[[4-(methoxymethyl)phenyl]methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115653390

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine?
The IUPAC name of N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine (CID 113375117) is N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine.
What is the SMILES notation for N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine?
The canonical SMILES for N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine is COCc1ccc(CNCCn2ccnn2)cc1.
What is the InChIKey of N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine?
The InChIKey is QBXZSMTUMNTLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-18-11-13-4-2-12(3-5-13)10-14-6-8-17-9-7-15-16-17/h2-5,7,9,14H,6,8,10-11H2,1H3.
What are the key properties of N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine?
N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine has a molecular weight of 246.31 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methoxymethyl)phenyl]methyl]-2-(triazol-1-yl)ethanamine is sourced from PubChem (CID 113375117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).