1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride

C37H38ClNO3 — CID 23044073

IUPAC1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride
SMILESCC(N)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1CCc1cccc(OCc2ccccc2)c1.Cl
InChIInChI=1S/C37H37NO3.ClH/c1-28(38)34-22-23-36(40-26-31-14-7-3-8-15-31)37(41-27-32-16-9-4-10-17-32)35(34)21-20-29-18-11-19-33(24-29)39-25-30-12-5-2-6-13-30;/h2-19,22-24,28H,20-21,25-27,38H2,1H3;1H
InChIKeyANVLILVLOWLUEO-UHFFFAOYSA-N
MW580.17 g/mol
LogP8.65
Rot. Bonds13

About 1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride

1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride (PubChem CID 23044073) has the molecular formula C37H38ClNO3 and a molecular weight of 580.17 g/mol. Its IUPAC name is 1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride
PubChem CID23044073
Molecular FormulaC37H38ClNO3
Molecular Weight580.17 g/mol
Exact Mass579.25
IUPAC Name1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride
SMILESCC(N)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1CCc1cccc(OCc2ccccc2)c1.Cl
InChIInChI=1S/C37H37NO3.ClH/c1-28(38)34-22-23-36(40-26-31-14-7-3-8-15-31)37(41-27-32-16-9-4-10-17-32)35(34)21-20-29-18-11-19-33(24-29)39-25-30-12-5-2-6-13-30;/h2-19,22-24,28H,20-21,25-27,38H2,1H3;1H
InChIKeyANVLILVLOWLUEO-UHFFFAOYSA-N
XLogP8.65
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.17
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(2-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 71758033
(1S)-1-(2-fluoro-4-phenylmethoxyphenyl)ethanamine
CID 107718661
1-[2-chloro-4-(3-phenylmethoxyphenyl)phenyl]ethanamine
CID 174674361
1-phenylmethoxy-3-propylbenzene
CID 58977798
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
1-[2,5-bis(phenylmethoxy)phenyl]propan-2-amine
CID 170864797
2-[3,4-bis(1-phenylethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]acetonitrile
CID 70047419
(2S)-4-(3-ethoxyphenyl)butan-2-amine
CID 94920485
(1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230868
(1R)-1-[2-fluoro-4-[(3-methoxyphenyl)methoxy]phenyl]ethanamine
CID 107718291
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
(1S)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243477

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride?
The IUPAC name of 1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride (CID 23044073) is 1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride?
The canonical SMILES for 1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride is CC(N)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1CCc1cccc(OCc2ccccc2)c1.Cl.
What is the InChIKey of 1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride?
The InChIKey is ANVLILVLOWLUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO3.ClH/c1-28(38)34-22-23-36(40-26-31-14-7-3-8-15-31)37(41-27-32-16-9-4-10-17-32)35(34)21-20-29-18-11-19-33(24-29)39-25-30-12-5-2-6-13-30;/h2-19,22-24,28H,20-21,25-27,38H2,1H3;1H.
What are the key properties of 1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride?
1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride has a molecular weight of 580.17 g/mol, XLogP of 8.65, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(phenylmethoxy)-2-[2-(3-phenylmethoxyphenyl)ethyl]phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 23044073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).