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

C20H27NO4 — CID 97356999

IUPAC(2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol
SMILESCOc1ccc(CCN[C@@H](CO)COc2cccc(C)c2)cc1OC
InChIInChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(13-22)21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyNXEPCYASZROQQK-KRWDZBQOSA-N
MW345.44 g/mol
LogP2.58
Rot. Bonds10

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

(2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol (PubChem CID 97356999) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol
PubChem CID97356999
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol
SMILESCOc1ccc(CCN[C@@H](CO)COc2cccc(C)c2)cc1OC
InChIInChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(13-22)21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyNXEPCYASZROQQK-KRWDZBQOSA-N
XLogP2.58
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
(NZ)-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ylidene]hydroxylamine
CID 23256616
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium
CID 36690918
3-(2-methoxy-4-methylphenoxy)-2-(propylamino)propan-1-ol
CID 64805164
bis(6-[3,4-bis(trideuteriomethoxy)phenyl]-3,3-dideuterio-1-(3-methylphenoxy)hexan-2-ol);bis(3,3-dideuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol);bis(3,3-dideuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol);bis(3,3-dideuterio-6-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol)
CID 161010937
bis(6-[3,4-bis(trideuteriomethoxy)phenyl]-5,5-dideuterio-1-(3-methylphenoxy)hexan-2-ol);5,5-dideuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol;bis(5,5-dideuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol);bis(5,5-dideuterio-6-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol)
CID 158056747
2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17055084
1,2-dimethoxy-4-[3-(3-methylphenyl)propyl]benzene
CID 90949774
(2S)-1-[2-(3-methoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol
CID 97356530
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-methylphenoxy)propanamide
CID 48586355
CID 145142158
CID 145142158
2-(3,4-dimethoxyphenyl)-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 7808998

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol?
The IUPAC name of (2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol (CID 97356999) is (2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol.
What is the SMILES notation for (2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol?
The canonical SMILES for (2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol is COc1ccc(CCN[C@@H](CO)COc2cccc(C)c2)cc1OC.
What is the InChIKey of (2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol?
The InChIKey is NXEPCYASZROQQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(13-22)21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol?
(2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol has a molecular weight of 345.44 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol is sourced from PubChem (CID 97356999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).