2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol

C21H29NO3 — CID 71677148

IUPAC2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol
SMILESCC(CO)N(CCO)CCCc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C21H29NO3/c1-18(16-24)22(14-15-23)13-5-6-19-9-11-20(12-10-19)17-25-21-7-3-2-4-8-21/h2-4,7-12,18,23-24H,5-6,13-17H2,1H3
InChIKeyGHGRLXQXHXTUFU-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.87
Rot. Bonds11

About 2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol

2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol (PubChem CID 71677148) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol
PubChem CID71677148
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol
SMILESCC(CO)N(CCO)CCCc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C21H29NO3/c1-18(16-24)22(14-15-23)13-5-6-19-9-11-20(12-10-19)17-25-21-7-3-2-4-8-21/h2-4,7-12,18,23-24H,5-6,13-17H2,1H3
InChIKeyGHGRLXQXHXTUFU-UHFFFAOYSA-N
XLogP2.87
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]ethanol
CID 29761
(2R)-1-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]pentan-2-ol
CID 97182483
(1S)-2-[methyl-[3-(4-phenylmethoxyphenyl)propyl]amino]-1-phenylethanol
CID 70593836
N,N-dimethyl-4-(4-phenylmethoxyphenyl)butan-2-amine
CID 19885180
2-methyl-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 175893431
1-(3-fluoropropyl)-4-phenylmethoxybenzene
CID 83932928
(2S)-4-(4-phenylmethoxyphenyl)butan-2-ol
CID 93002881
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
N,N-dimethyl-4-(3-phenoxypropyl)aniline
CID 91358469
2-[4-[(4-ethylphenyl)methoxy]phenyl]ethanol
CID 103844538
2-[(3-phenylmethoxyphenyl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
CID 66689958
1-(3-methoxypropyl)-4-phenylmethoxybenzene
CID 70548198

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol?
The IUPAC name of 2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol (CID 71677148) is 2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol.
What is the SMILES notation for 2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol?
The canonical SMILES for 2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol is CC(CO)N(CCO)CCCc1ccc(COc2ccccc2)cc1.
What is the InChIKey of 2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol?
The InChIKey is GHGRLXQXHXTUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-18(16-24)22(14-15-23)13-5-6-19-9-11-20(12-10-19)17-25-21-7-3-2-4-8-21/h2-4,7-12,18,23-24H,5-6,13-17H2,1H3.
What are the key properties of 2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol?
2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol has a molecular weight of 343.47 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]propan-1-ol is sourced from PubChem (CID 71677148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).