N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine

C16H25NO3 — CID 65163453

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
SMILESCOc1ccc(CNCCCC2CCCO2)cc1OC
InChIInChI=1S/C16H25NO3/c1-18-15-8-7-13(11-16(15)19-2)12-17-9-3-5-14-6-4-10-20-14/h7-8,11,14,17H,3-6,9-10,12H2,1-2H3
InChIKeyUZYJNWANZJAPJF-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.75
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine

N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine (PubChem CID 65163453) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
PubChem CID65163453
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
SMILESCOc1ccc(CNCCCC2CCCO2)cc1OC
InChIInChI=1S/C16H25NO3/c1-18-15-8-7-13(11-16(15)19-2)12-17-9-3-5-14-6-4-10-20-14/h7-8,11,14,17H,3-6,9-10,12H2,1-2H3
InChIKeyUZYJNWANZJAPJF-UHFFFAOYSA-N
XLogP2.75
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.75
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

N-[(3,4-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 43403643
3-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 115639482
N-[[3-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 65158637
N-[(3-ethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163939
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29223887
1-cyclohexyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]methanamine
CID 54804211
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 54847965
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43090303
N-[(3,4-dimethoxyphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994259
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 65155375
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041844

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine (CID 65163453) is N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine is COc1ccc(CNCCCC2CCCO2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is UZYJNWANZJAPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-18-15-8-7-13(11-16(15)19-2)12-17-9-3-5-14-6-4-10-20-14/h7-8,11,14,17H,3-6,9-10,12H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 65163453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).