N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine

C16H23NO2 — CID 63056606

IUPACN-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESC#CCCOc1c(CNCC(C)C)cccc1OC
InChIInChI=1S/C16H23NO2/c1-5-6-10-19-16-14(12-17-11-13(2)3)8-7-9-15(16)18-4/h1,7-9,13,17H,6,10-12H2,2-4H3
InChIKeyXDCAGLCIBQWPPJ-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.84
Rot. Bonds8

About N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine

N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 63056606) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
PubChem CID63056606
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC NameN-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESC#CCCOc1c(CNCC(C)C)cccc1OC
InChIInChI=1S/C16H23NO2/c1-5-6-10-19-16-14(12-17-11-13(2)3)8-7-9-15(16)18-4/h1,7-9,13,17H,6,10-12H2,2-4H3
InChIKeyXDCAGLCIBQWPPJ-UHFFFAOYSA-N
XLogP2.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 112610235
N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 112610511
N-[(2-hexoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487393
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 39355527
N-[[2-(ethoxymethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 65369404
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291272
N-[[2-(3-chloroprop-2-enoxy)-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 76983212
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291289
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4716967
N-[[3-methoxy-2-(4-methylpentoxy)phenyl]methyl]ethanamine
CID 83152328
2-[2-ethoxy-6-[(2-methylpropylamino)methyl]phenoxy]ethanol
CID 63057479
2-methoxy-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 63058112

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine (CID 63056606) is N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine is C#CCCOc1c(CNCC(C)C)cccc1OC.
What is the InChIKey of N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is XDCAGLCIBQWPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-6-10-19-16-14(12-17-11-13(2)3)8-7-9-15(16)18-4/h1,7-9,13,17H,6,10-12H2,2-4H3.
What are the key properties of N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine?
N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 261.36 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-but-3-ynoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63056606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).