2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde

C27H32N2O3 — CID 88907169

IUPAC2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde
SMILESCC(C)(Cc1cccc(CC=O)c1)NC[C@H](O)c1ccc(OCc2ccccc2)c(N)c1
InChIInChI=1S/C27H32N2O3/c1-27(2,17-22-10-6-9-20(15-22)13-14-30)29-18-25(31)23-11-12-26(24(28)16-23)32-19-21-7-4-3-5-8-21/h3-12,14-16,25,29,31H,13,17-19,28H2,1-2H3/t25-/m0/s1
InChIKeyBCMUMQFFPJWETB-VWLOTQADSA-N
MW432.56 g/mol
LogP4.23
Rot. Bonds11

About 2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde

2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde (PubChem CID 88907169) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde
PubChem CID88907169
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde
SMILESCC(C)(Cc1cccc(CC=O)c1)NC[C@H](O)c1ccc(OCc2ccccc2)c(N)c1
InChIInChI=1S/C27H32N2O3/c1-27(2,17-22-10-6-9-20(15-22)13-14-30)29-18-25(31)23-11-12-26(24(28)16-23)32-19-21-7-4-3-5-8-21/h3-12,14-16,25,29,31H,13,17-19,28H2,1-2H3/t25-/m0/s1
InChIKeyBCMUMQFFPJWETB-VWLOTQADSA-N
XLogP4.23
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate
CID 91021302
5-(dimethoxymethyl)-2-phenylmethoxyaniline
CID 154099564
4-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-2-methylsulfinylphenol
CID 13372399
3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide
CID 90891797
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]acetamide
CID 68841243
2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-hydroxy-3-methoxyphenyl)methyl]acetamide
CID 69355442
2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide
CID 11363371
N-[5-(2-amino-1-hydroxyethyl)-2-phenylmethoxyphenyl]formamide
CID 126500170
2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylacetamide
CID 11214051
ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate
CID 59713514
5-[1-(2-phenylethylamino)pentyl]-2-phenylmethoxyaniline
CID 70412352
N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 69222896

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde?
The IUPAC name of 2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde (CID 88907169) is 2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde?
The canonical SMILES for 2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde is CC(C)(Cc1cccc(CC=O)c1)NC[C@H](O)c1ccc(OCc2ccccc2)c(N)c1.
What is the InChIKey of 2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde?
The InChIKey is BCMUMQFFPJWETB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-27(2,17-22-10-6-9-20(15-22)13-14-30)29-18-25(31)23-11-12-26(24(28)16-23)32-19-21-7-4-3-5-8-21/h3-12,14-16,25,29,31H,13,17-19,28H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde?
2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde has a molecular weight of 432.56 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde is sourced from PubChem (CID 88907169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).