N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine

C17H27NO2 — CID 116520720

IUPACN-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCC2CCC(C)(C)O2)cc1
InChIInChI=1S/C17H27NO2/c1-4-11-18-12-14-5-7-15(8-6-14)19-13-16-9-10-17(2,3)20-16/h5-8,16,18H,4,9-13H2,1-3H3
InChIKeyIPIONUCAAAXAMK-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.52
Rot. Bonds7

About N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine

N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 116520720) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID116520720
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCC2CCC(C)(C)O2)cc1
InChIInChI=1S/C17H27NO2/c1-4-11-18-12-14-5-7-15(8-6-14)19-13-16-9-10-17(2,3)20-16/h5-8,16,18H,4,9-13H2,1-3H3
InChIKeyIPIONUCAAAXAMK-UHFFFAOYSA-N
XLogP3.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.52
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-[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 116520718
(5S)-2,2-dimethyl-5-(phenoxymethyl)oxolane
CID 141293396
N-[[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
CID 107695869
(1R)-1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-1-ol
CID 104889581
(1R)-1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 104889478
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]butan-1-amine
CID 54797389
N-[[4-[(4-ethylmorpholin-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 79165728
2-[(4-ethylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901507
N-[(5,5-dimethyloxolan-2-yl)methyl]-4-propoxyaniline
CID 116521401
N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719072
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43214097
5-[(3-fluorophenoxy)methyl]-2,2-dimethyloxolane
CID 116524396

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine (CID 116520720) is N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCC2CCC(C)(C)O2)cc1.
What is the InChIKey of N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is IPIONUCAAAXAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-11-18-12-14-5-7-15(8-6-14)19-13-16-9-10-17(2,3)20-16/h5-8,16,18H,4,9-13H2,1-3H3.
What are the key properties of N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine?
N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 116520720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).