N-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine

C16H27NO2 — CID 106667655

IUPACN-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(COCCC(C)(C)OC)c1
InChIInChI=1S/C16H27NO2/c1-5-17-12-14-7-6-8-15(11-14)13-19-10-9-16(2,3)18-4/h6-8,11,17H,5,9-10,12-13H2,1-4H3
InChIKeyORHIBELTYMCADJ-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.13
Rot. Bonds9

About N-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine

N-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine (PubChem CID 106667655) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is N-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine
PubChem CID106667655
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC NameN-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(COCCC(C)(C)OC)c1
InChIInChI=1S/C16H27NO2/c1-5-17-12-14-7-6-8-15(11-14)13-19-10-9-16(2,3)18-4/h6-8,11,17H,5,9-10,12-13H2,1-4H3
InChIKeyORHIBELTYMCADJ-UHFFFAOYSA-N
XLogP3.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.13
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

N-[[3-(3-methylbutoxymethyl)phenyl]methyl]ethanamine
CID 62445525
3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide
CID 106668386
N-[[3-(3-phenylpropoxymethyl)phenyl]methyl]ethanamine
CID 62485606
N,N-diethyl-2-[[3-(ethylaminomethyl)phenyl]methoxy]ethanamine
CID 62460949
N-[[3-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
CID 82831547
N-[[3-(pent-4-enoxymethyl)phenyl]methyl]ethanamine
CID 79112977
N-[2-[[3-(ethylaminomethyl)phenyl]methoxy]ethyl]-N-methylcyclopropanamine
CID 102740885
N-ethyl-2-[2-[(3-methoxy-3-methylbutoxy)methyl]phenyl]ethanamine
CID 106667842
N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine
CID 103033220
N-[(3-ethylphenyl)methyl]ethanamine
CID 79003665
N-[[3-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 62453859
N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808184

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine (CID 106667655) is N-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine is CCNCc1cccc(COCCC(C)(C)OC)c1.
What is the InChIKey of N-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine?
The InChIKey is ORHIBELTYMCADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-17-12-14-7-6-8-15(11-14)13-19-10-9-16(2,3)18-4/h6-8,11,17H,5,9-10,12-13H2,1-4H3.
What are the key properties of N-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine?
N-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine has a molecular weight of 265.40 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 106667655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).