2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride

C26H30ClN5O3 — CID 17333414

IUPAC2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
SMILESCOc1cc(CNC(C)C(O)c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1.Cl
InChIInChI=1S/C26H29N5O3.ClH/c1-18-9-12-22(13-10-18)31-25(28-29-30-31)17-34-23-14-11-20(15-24(23)33-3)16-27-19(2)26(32)21-7-5-4-6-8-21;/h4-15,19,26-27,32H,16-17H2,1-3H3;1H
InChIKeyLKWSIBXUPWGKEQ-UHFFFAOYSA-N
MW496.01 g/mol
LogP4.19
Rot. Bonds10

About 2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride

2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride (PubChem CID 17333414) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
PubChem CID17333414
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
SMILESCOc1cc(CNC(C)C(O)c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1.Cl
InChIInChI=1S/C26H29N5O3.ClH/c1-18-9-12-22(13-10-18)31-25(28-29-30-31)17-34-23-14-11-20(15-24(23)33-3)16-27-19(2)26(32)21-7-5-4-6-8-21;/h4-15,19,26-27,32H,16-17H2,1-3H3;1H
InChIKeyLKWSIBXUPWGKEQ-UHFFFAOYSA-N
XLogP4.19
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride with MolForge

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Related Compounds

N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17333338
1-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17333347
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine
CID 4724822
2-[(3,4-dimethoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 12999288
2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17333348
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17333359
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17333385
1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine
CID 4727007
[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium
CID 8638419
ethyl-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]azanium
CID 8638413
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol
CID 17054532
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724771

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride?
The IUPAC name of 2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride (CID 17333414) is 2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride?
The canonical SMILES for 2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride is COc1cc(CNC(C)C(O)c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1.Cl.
What is the InChIKey of 2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride?
The InChIKey is LKWSIBXUPWGKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3.ClH/c1-18-9-12-22(13-10-18)31-25(28-29-30-31)17-34-23-14-11-20(15-24(23)33-3)16-27-19(2)26(32)21-7-5-4-6-8-21;/h4-15,19,26-27,32H,16-17H2,1-3H3;1H.
What are the key properties of 2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride?
2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride has a molecular weight of 496.01 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride is sourced from PubChem (CID 17333414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).