(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol

C19H24ClNO4 — CID 2293457

IUPAC(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNC[C@H](O)COc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H24ClNO4/c1-23-18-8-3-14(11-19(18)24-2)9-10-21-12-16(22)13-25-17-6-4-15(20)5-7-17/h3-8,11,16,21-22H,9-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyBFGQRZAKGDVAPD-INIZCTEOSA-N
MW365.86 g/mol
LogP2.93
Rot. Bonds10

About (2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol

(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol (PubChem CID 2293457) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
PubChem CID2293457
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Name(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNC[C@H](O)COc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H24ClNO4/c1-23-18-8-3-14(11-19(18)24-2)9-10-21-12-16(22)13-25-17-6-4-15(20)5-7-17/h3-8,11,16,21-22H,9-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyBFGQRZAKGDVAPD-INIZCTEOSA-N
XLogP2.93
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 3030980
1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride
CID 70391740
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
(2S)-3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]propanamide
CID 142673407
1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 57312967
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471094
1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581085
(2R)-1-[[(2R)-butan-2-yl]-[(3,4-dimethoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732492

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol (CID 2293457) is (2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The canonical SMILES for (2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol is COc1ccc(CCNC[C@H](O)COc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The InChIKey is BFGQRZAKGDVAPD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24ClNO4/c1-23-18-8-3-14(11-19(18)24-2)9-10-21-12-16(22)13-25-17-6-4-15(20)5-7-17/h3-8,11,16,21-22H,9-10,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol has a molecular weight of 365.86 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 2293457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).