3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine

C21H27NO3 — CID 75858662

IUPAC3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine
SMILESc1ccc(Oc2cccc(CNCCCOCC3CCCO3)c2)cc1
InChIInChI=1S/C21H27NO3/c1-2-8-19(9-3-1)25-20-10-4-7-18(15-20)16-22-12-6-13-23-17-21-11-5-14-24-21/h1-4,7-10,15,21-22H,5-6,11-14,16-17H2
InChIKeyVYYOKGKZYWIMFX-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.15
Rot. Bonds10

About 3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine

3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine (PubChem CID 75858662) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine
PubChem CID75858662
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine
SMILESc1ccc(Oc2cccc(CNCCCOCC3CCCO3)c2)cc1
InChIInChI=1S/C21H27NO3/c1-2-8-19(9-3-1)25-20-10-4-7-18(15-20)16-22-12-6-13-23-17-21-11-5-14-24-21/h1-4,7-10,15,21-22H,5-6,11-14,16-17H2
InChIKeyVYYOKGKZYWIMFX-UHFFFAOYSA-N
XLogP4.15
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(oxolan-2-ylmethoxy)-N-(2-phenylethyl)propan-1-amine
CID 43182521
N-[3-(oxolan-2-ylmethoxy)propyl]-3-phenylpropan-1-amine
CID 43182561
N-[(3,4-difluorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182506
N-[(4-bromo-3-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 103581519
N-[(3-ethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163939
N-[(2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182486
3-(oxolan-2-ylmethoxy)-N-(pyrimidin-5-ylmethyl)propan-1-amine
CID 62760624
2-methoxy-N-[[3-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine
CID 65158746
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
N-[(2-cyclopropylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 79883823
N-[(3-methylphenyl)methyl]-1-[3-(oxolan-2-ylmethoxy)phenyl]methanamine
CID 54804154
1-(oxolan-2-yl)-N-[(3-pyrimidin-2-yloxyphenyl)methyl]methanamine
CID 17213568

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine (CID 75858662) is 3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine is c1ccc(Oc2cccc(CNCCCOCC3CCCO3)c2)cc1.
What is the InChIKey of 3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine?
The InChIKey is VYYOKGKZYWIMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-2-8-19(9-3-1)25-20-10-4-7-18(15-20)16-22-12-6-13-23-17-21-11-5-14-24-21/h1-4,7-10,15,21-22H,5-6,11-14,16-17H2.
What are the key properties of 3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine?
3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine has a molecular weight of 341.45 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethoxy)-N-[(3-phenoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 75858662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).