2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine

C12H17N5O — CID 107042297

IUPAC2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine
SMILESCc1cccc(OCCNCc2nnn(C)n2)c1
InChIInChI=1S/C12H17N5O/c1-10-4-3-5-11(8-10)18-7-6-13-9-12-14-16-17(2)15-12/h3-5,8,13H,6-7,9H2,1-2H3
InChIKeyWYRQEBXYJRXFMT-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.69
Rot. Bonds6

About 2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine

2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine (PubChem CID 107042297) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine
PubChem CID107042297
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine
SMILESCc1cccc(OCCNCc2nnn(C)n2)c1
InChIInChI=1S/C12H17N5O/c1-10-4-3-5-11(8-10)18-7-6-13-9-12-14-16-17(2)15-12/h3-5,8,13H,6-7,9H2,1-2H3
InChIKeyWYRQEBXYJRXFMT-UHFFFAOYSA-N
XLogP0.69
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylimidazol-4-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 63001060
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-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 104878449
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-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine
CID 119163929
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-(1H-indol-5-ylmethyl)-2-(3-methylphenoxy)ethanamine
CID 102910510
1-[2-[2-(3-methylphenoxy)ethylamino]ethyl]imidazolidin-2-one
CID 55013001

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine?
The IUPAC name of 2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine (CID 107042297) is 2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine?
The canonical SMILES for 2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine is Cc1cccc(OCCNCc2nnn(C)n2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine?
The InChIKey is WYRQEBXYJRXFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-10-4-3-5-11(8-10)18-7-6-13-9-12-14-16-17(2)15-12/h3-5,8,13H,6-7,9H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine?
2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine has a molecular weight of 247.30 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 107042297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).