(2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol

C18H23NO3 — CID 39424747

IUPAC(2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccccc1OC[C@@H](O)CNCc1ccccc1
InChIInChI=1S/C18H23NO3/c1-2-21-17-10-6-7-11-18(17)22-14-16(20)13-19-12-15-8-4-3-5-9-15/h3-11,16,19-20H,2,12-14H2,1H3/t16-/m0/s1
InChIKeyPTAWRVZYYDLIQQ-INIZCTEOSA-N
MW301.39 g/mol
LogP2.61
Rot. Bonds9

About (2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol

(2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol (PubChem CID 39424747) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol
PubChem CID39424747
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccccc1OC[C@@H](O)CNCc1ccccc1
InChIInChI=1S/C18H23NO3/c1-2-21-17-10-6-7-11-18(17)22-14-16(20)13-19-12-15-8-4-3-5-9-15/h3-11,16,19-20H,2,12-14H2,1H3/t16-/m0/s1
InChIKeyPTAWRVZYYDLIQQ-INIZCTEOSA-N
XLogP2.61
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632285
1-[(4-fluorophenyl)methylamino]-3-(2-methylphenoxy)propan-2-ol
CID 60632137
1-(2-ethoxyphenoxy)butan-2-ol
CID 60878017
1-(benzylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989015
1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol
CID 4149614
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
1-[(4-methylphenyl)methylamino]-3-phenoxypropan-2-ol
CID 54856606
(2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
CID 10707267
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
1-(benzylamino)-3-[3-[3-(benzylamino)-2-hydroxypropoxy]-2,2-dimethylpropoxy]propan-2-ol
CID 42614671
1-(2-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13208810

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol (CID 39424747) is (2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol is CCOc1ccccc1OC[C@@H](O)CNCc1ccccc1.
What is the InChIKey of (2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol?
The InChIKey is PTAWRVZYYDLIQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-21-17-10-6-7-11-18(17)22-14-16(20)13-19-12-15-8-4-3-5-9-15/h3-11,16,19-20H,2,12-14H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol?
(2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol has a molecular weight of 301.39 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 39424747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).