1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine

C17H29NO2 — CID 115941853

IUPAC1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine
SMILESCCC(N)C(OCCOC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C17H29NO2/c1-6-15(18)16(14-9-7-8-13(2)12-14)19-10-11-20-17(3,4)5/h7-9,12,15-16H,6,10-11,18H2,1-5H3
InChIKeyYMAXFKIOXBECNF-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.61
Rot. Bonds7

About 1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine

1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine (PubChem CID 115941853) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine.

Molecular Properties

Compound Name1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine
PubChem CID115941853
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine
SMILESCCC(N)C(OCCOC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C17H29NO2/c1-6-15(18)16(14-9-7-8-13(2)12-14)19-10-11-20-17(3,4)5/h7-9,12,15-16H,6,10-11,18H2,1-5H3
InChIKeyYMAXFKIOXBECNF-UHFFFAOYSA-N
XLogP3.61
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.61
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-[(2-bromophenyl)methoxy]-1-(3-methylphenyl)butan-2-amine
CID 82804123
1-(3-methylphenyl)-1-(2-propan-2-yloxyethoxy)propan-2-amine
CID 55020762
1-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)butan-2-amine
CID 66233118
1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-(3-methylthiophen-2-yl)butan-2-amine
CID 112587258
1-(2-chloro-5-methylphenoxy)-1-(3-methylphenyl)butan-2-amine
CID 63460298
1-(3,4-dimethylcyclohexyl)oxy-1-(3-methylphenyl)butan-2-amine
CID 64745897
1-[2-(2-methoxyethoxy)ethoxy]-1-(3-methylphenyl)propan-2-amine
CID 104560177
1-(3,4-dichlorophenoxy)-1-(3-methylphenyl)butan-2-amine
CID 63460308
1-(4-bromo-2-methylphenoxy)-1-(3-methylphenyl)butan-2-amine
CID 63459593
1-(5-fluoro-2-methylphenoxy)-1-(3-methylphenyl)butan-2-amine
CID 102980547
1-(3-fluorophenyl)-1-(3-methylbutoxy)butan-2-amine
CID 55020209
1-(3-fluorophenyl)-1-(2-propoxyethoxy)butan-2-amine
CID 63686342

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine?
The IUPAC name of 1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine (CID 115941853) is 1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine.
What is the SMILES notation for 1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine?
The canonical SMILES for 1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine is CCC(N)C(OCCOC(C)(C)C)c1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine?
The InChIKey is YMAXFKIOXBECNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-6-15(18)16(14-9-7-8-13(2)12-14)19-10-11-20-17(3,4)5/h7-9,12,15-16H,6,10-11,18H2,1-5H3.
What are the key properties of 1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine?
1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine has a molecular weight of 279.42 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine is sourced from PubChem (CID 115941853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).