1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine

C16H25NO2 — CID 65158556

IUPAC1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
SMILESCc1ccc(C(C)N)c(OCCCC2CCCO2)c1
InChIInChI=1S/C16H25NO2/c1-12-7-8-15(13(2)17)16(11-12)19-10-4-6-14-5-3-9-18-14/h7-8,11,13-14H,3-6,9-10,17H2,1-2H3
InChIKeyXOIJWDCLKVICRE-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.35
Rot. Bonds6

About 1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine

1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine (PubChem CID 65158556) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
PubChem CID65158556
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
SMILESCc1ccc(C(C)N)c(OCCCC2CCCO2)c1
InChIInChI=1S/C16H25NO2/c1-12-7-8-15(13(2)17)16(11-12)19-10-4-6-14-5-3-9-18-14/h7-8,11,13-14H,3-6,9-10,17H2,1-2H3
InChIKeyXOIJWDCLKVICRE-UHFFFAOYSA-N
XLogP3.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158929
(1S)-1-[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 79004695
(1R)-1-[4-fluoro-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158458
N-ethyl-1-[4-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158607
1-[2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158484
(1S)-1-[2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158891
1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine
CID 65164133
1-[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]propan-2-amine
CID 65164886
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163103
(1S)-1-[4-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanol
CID 82001183
1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine
CID 65164688

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine?
The IUPAC name of 1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine (CID 65158556) is 1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine.
What is the SMILES notation for 1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine?
The canonical SMILES for 1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine is Cc1ccc(C(C)N)c(OCCCC2CCCO2)c1.
What is the InChIKey of 1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine?
The InChIKey is XOIJWDCLKVICRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-7-8-15(13(2)17)16(11-12)19-10-4-6-14-5-3-9-18-14/h7-8,11,13-14H,3-6,9-10,17H2,1-2H3.
What are the key properties of 1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine?
1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine has a molecular weight of 263.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine is sourced from PubChem (CID 65158556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).