1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride

C20H28ClNO2 — CID 10405576

IUPAC1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
SMILESCC(C)(C)c1ccc(OCC(O)CNCc2ccccc2)cc1.Cl
InChIInChI=1S/C20H27NO2.ClH/c1-20(2,3)17-9-11-19(12-10-17)23-15-18(22)14-21-13-16-7-5-4-6-8-16;/h4-12,18,21-22H,13-15H2,1-3H3;1H
InChIKeyBRYNQHCNEZNVLI-UHFFFAOYSA-N
MW349.90 g/mol
LogP3.94
Rot. Bonds7

About 1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride

1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride (PubChem CID 10405576) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is 1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
PubChem CID10405576
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Name1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
SMILESCC(C)(C)c1ccc(OCC(O)CNCc2ccccc2)cc1.Cl
InChIInChI=1S/C20H27NO2.ClH/c1-20(2,3)17-9-11-19(12-10-17)23-15-18(22)14-21-13-16-7-5-4-6-8-16;/h4-12,18,21-22H,13-15H2,1-3H3;1H
InChIKeyBRYNQHCNEZNVLI-UHFFFAOYSA-N
XLogP3.94
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
1-[(4-methylphenyl)methylamino]-3-phenoxypropan-2-ol
CID 54856606
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol
CID 4149614
1-(benzylamino)-3-[3-[3-(benzylamino)-2-hydroxypropoxy]-2,2-dimethylpropoxy]propan-2-ol
CID 42614671
1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate
CID 91403066
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
(2R)-1-[[3-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-2,2-dimethylpropyl]amino]-3-phenoxypropan-2-ol
CID 40580003
(2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol
CID 39424747

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride (CID 10405576) is 1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride is CC(C)(C)c1ccc(OCC(O)CNCc2ccccc2)cc1.Cl.
What is the InChIKey of 1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is BRYNQHCNEZNVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2.ClH/c1-20(2,3)17-9-11-19(12-10-17)23-15-18(22)14-21-13-16-7-5-4-6-8-16;/h4-12,18,21-22H,13-15H2,1-3H3;1H.
What are the key properties of 1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride?
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 349.90 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 10405576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).