(1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine

C20H27NO4 — CID 94809075

IUPAC(1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
SMILESCCOc1cccc([C@H](C)NCc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H27NO4/c1-6-25-17-9-7-8-16(12-17)14(2)21-13-15-10-18(22-3)20(24-5)19(11-15)23-4/h7-12,14,21H,6,13H2,1-5H3/t14-/m0/s1
InChIKeyDCWSVYWBEOFZRE-AWEZNQCLSA-N
MW345.44 g/mol
LogP3.96
Rot. Bonds9

About (1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine

(1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine (PubChem CID 94809075) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
PubChem CID94809075
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
SMILESCCOc1cccc([C@H](C)NCc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C20H27NO4/c1-6-25-17-9-7-8-16(12-17)14(2)21-13-15-10-18(22-3)20(24-5)19(11-15)23-4/h7-12,14,21H,6,13H2,1-5H3/t14-/m0/s1
InChIKeyDCWSVYWBEOFZRE-AWEZNQCLSA-N
XLogP3.96
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 78805305
(1S)-1-(4-ethylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 95901161
(1S)-1-(3-bromophenyl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 81382438
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
(1S)-N-[(3-iodo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 7390001
4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile
CID 119109131
N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine
CID 99695653
N-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 119126875
(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 30620804
(1S)-N-[(4-ethoxyphenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81364175
(1R)-N-[(3-ethoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81348754
(1R)-1-(2-bromophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 30615952

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine (CID 94809075) is (1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine is CCOc1cccc([C@H](C)NCc2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of (1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine?
The InChIKey is DCWSVYWBEOFZRE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27NO4/c1-6-25-17-9-7-8-16(12-17)14(2)21-13-15-10-18(22-3)20(24-5)19(11-15)23-4/h7-12,14,21H,6,13H2,1-5H3/t14-/m0/s1.
What are the key properties of (1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine?
(1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine has a molecular weight of 345.44 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-ethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 94809075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).