1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride

C21H28ClN5O2 — CID 138961082

IUPAC1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
SMILESCc1cc(C)c(C)c(OCC(O)CNC(C)c2ccc(-n3cnnn3)cc2)c1.Cl
InChIInChI=1S/C21H27N5O2.ClH/c1-14-9-15(2)16(3)21(10-14)28-12-20(27)11-22-17(4)18-5-7-19(8-6-18)26-13-23-24-25-26;/h5-10,13,17,20,22,27H,11-12H2,1-4H3;1H
InChIKeyHNJYLGWCKUHJJT-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.10
Rot. Bonds8

About 1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride

1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride (PubChem CID 138961082) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
PubChem CID138961082
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
SMILESCc1cc(C)c(C)c(OCC(O)CNC(C)c2ccc(-n3cnnn3)cc2)c1.Cl
InChIInChI=1S/C21H27N5O2.ClH/c1-14-9-15(2)16(3)21(10-14)28-12-20(27)11-22-17(4)18-5-7-19(8-6-18)26-13-23-24-25-26;/h5-10,13,17,20,22,27H,11-12H2,1-4H3;1H
InChIKeyHNJYLGWCKUHJJT-UHFFFAOYSA-N
XLogP3.10
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride with MolForge

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Related Compounds

1-naphthalen-1-yloxy-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride
CID 138961157
1-naphthalen-2-yloxy-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride
CID 138961159
1-(4-propylphenoxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol
CID 138961136
1-(1-adamantyloxy)-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol;hydrochloride
CID 138961145
1-[(4-chlorophenyl)methoxy]-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol
CID 138961166
(2R)-1-(2,5-dimethylphenoxy)-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 7024944
1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
CID 138960404
N-[2-(2,4-difluorophenoxy)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
CID 84589164
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 84595996
1-(2-methylphenoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 81396632
1-(4-chloro-2-methylphenoxy)-3-[1-(4-ethylphenyl)ethylamino]propan-2-ol;hydrochloride
CID 138958863
1-[1-(3-chlorophenyl)ethylamino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138960420

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride (CID 138961082) is 1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride is Cc1cc(C)c(C)c(OCC(O)CNC(C)c2ccc(-n3cnnn3)cc2)c1.Cl.
What is the InChIKey of 1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is HNJYLGWCKUHJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.ClH/c1-14-9-15(2)16(3)21(10-14)28-12-20(27)11-22-17(4)18-5-7-19(8-6-18)26-13-23-24-25-26;/h5-10,13,17,20,22,27H,11-12H2,1-4H3;1H.
What are the key properties of 1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?
1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138961082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).