N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine

C17H24N4O2 — CID 134696986

IUPACN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine
SMILESCc1nc(CN(CCOc2ccccc2)CC2CCCO2)n[nH]1
InChIInChI=1S/C17H24N4O2/c1-14-18-17(20-19-14)13-21(12-16-8-5-10-22-16)9-11-23-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,18,19,20)
InChIKeyJGRUDXGQNCPTLN-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.17
Rot. Bonds8

About N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine

N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine (PubChem CID 134696986) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine.

Molecular Properties

Compound NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine
PubChem CID134696986
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine
SMILESCc1nc(CN(CCOc2ccccc2)CC2CCCO2)n[nH]1
InChIInChI=1S/C17H24N4O2/c1-14-18-17(20-19-14)13-21(12-16-8-5-10-22-16)9-11-23-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,18,19,20)
InChIKeyJGRUDXGQNCPTLN-UHFFFAOYSA-N
XLogP2.17
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine with MolForge

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Related Compounds

3,5-dimethyl-2-[[[(2S)-oxolan-2-yl]methyl-(2-phenoxyethyl)amino]methyl]-1H-pyridin-4-one
CID 124907184
2-ethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 97204039
3-[(5-methyl-1H-imidazol-2-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenoxyethyl)urea
CID 126428019
(2R)-1-[(2-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129428443
2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)benzamide
CID 131916616
(2R)-1-[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129419580
N-methyl-N-[[2-[(2R)-oxolan-2-yl]pyrimidin-4-yl]methyl]-2-phenoxyethanamine
CID 124972547
(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93163081
(2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93099028
N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-2-(trifluoromethyl)benzamide
CID 131937852
2-methoxy-N-[[(2R)-oxolan-2-yl]methyl]-N-[(5-phenylthiophen-2-yl)methyl]ethanamine
CID 99947009
N'-benzyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61014418

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine?
The IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine (CID 134696986) is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine.
What is the SMILES notation for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine?
The canonical SMILES for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine is Cc1nc(CN(CCOc2ccccc2)CC2CCCO2)n[nH]1.
What is the InChIKey of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine?
The InChIKey is JGRUDXGQNCPTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-14-18-17(20-19-14)13-21(12-16-8-5-10-22-16)9-11-23-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,18,19,20).
What are the key properties of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine?
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine has a molecular weight of 316.40 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyethanamine is sourced from PubChem (CID 134696986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).