1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine

C13H21NO2 — CID 67825712

IUPAC1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine
SMILESCCC(N)Oc1cccc(OC(C)(C)C)c1
InChIInChI=1S/C13H21NO2/c1-5-12(14)15-10-7-6-8-11(9-10)16-13(2,3)4/h6-9,12H,5,14H2,1-4H3
InChIKeyYRFFKIRJVINLFH-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.94
Rot. Bonds4

About 1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine

1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine (PubChem CID 67825712) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine.

Molecular Properties

Compound Name1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine
PubChem CID67825712
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine
SMILESCCC(N)Oc1cccc(OC(C)(C)C)c1
InChIInChI=1S/C13H21NO2/c1-5-12(14)15-10-7-6-8-11(9-10)16-13(2,3)4/h6-9,12H,5,14H2,1-4H3
InChIKeyYRFFKIRJVINLFH-UHFFFAOYSA-N
XLogP2.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-aminopropoxy)phenoxy]propan-1-amine
CID 21123306
3-[(2-methylpropan-2-yl)oxy]aniline
CID 19389149
2-hydroxy-5-[1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propoxy]benzoic acid
CID 19105980
1,3-di(pentan-3-yloxy)benzene
CID 91386050
[3-[(2-methylpropan-2-yl)oxy]phenyl]methanamine;hydrochloride
CID 126802306
2-amino-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 83820236
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
1-chloro-3-[(2-methylpropan-2-yl)oxy]benzene
CID 11298360
1,3-bis(1-fluoropropoxy)benzene
CID 22027155
1-[3-(1-aminoethoxy)phenoxy]ethanamine;dihydrochloride
CID 23622432
1-but-2-enyl-3-[(2-methylpropan-2-yl)oxy]benzene
CID 54025707
1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-one
CID 58044331

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine?
The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine (CID 67825712) is 1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine.
What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine?
The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine is CCC(N)Oc1cccc(OC(C)(C)C)c1.
What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine?
The InChIKey is YRFFKIRJVINLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-12(14)15-10-7-6-8-11(9-10)16-13(2,3)4/h6-9,12H,5,14H2,1-4H3.
What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine?
1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine has a molecular weight of 223.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine is sourced from PubChem (CID 67825712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).