1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol

C19H30N4O2 — CID 110936164

IUPAC1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
SMILESCc1nnc(CN(C)CC(O)COc2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C19H30N4O2/c1-14-20-21-18(23(14)6)12-22(5)11-16(24)13-25-17-9-7-15(8-10-17)19(2,3)4/h7-10,16,24H,11-13H2,1-6H3
InChIKeyFODHRLYVTQRVIR-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.29
Rot. Bonds7

About 1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol

1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol (PubChem CID 110936164) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
PubChem CID110936164
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
SMILESCc1nnc(CN(C)CC(O)COc2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C19H30N4O2/c1-14-20-21-18(23(14)6)12-22(5)11-16(24)13-25-17-9-7-15(8-10-17)19(2,3)4/h7-10,16,24H,11-13H2,1-6H3
InChIKeyFODHRLYVTQRVIR-UHFFFAOYSA-N
XLogP2.29
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol with MolForge

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Related Compounds

1-(3,5-dimethylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
CID 110936161
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-(3-methylphenoxy)propan-2-ol
CID 110936166
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
CID 110936162
1-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol
CID 111512466
1-(4-tert-butylphenoxy)-3-(diethylamino)propan-2-ol
CID 2843556
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
(2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 40652164
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzenesulfonamide
CID 41244864
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
(2S)-1-[methyl-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]amino]-3-phenoxypropan-2-ol
CID 129455433
1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 110898444

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol (CID 110936164) is 1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol is Cc1nnc(CN(C)CC(O)COc2ccc(C(C)(C)C)cc2)n1C.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol?
The InChIKey is FODHRLYVTQRVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14-20-21-18(23(14)6)12-22(5)11-16(24)13-25-17-9-7-15(8-10-17)19(2,3)4/h7-10,16,24H,11-13H2,1-6H3.
What are the key properties of 1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol?
1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol has a molecular weight of 346.48 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol is sourced from PubChem (CID 110936164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).