N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine

C18H27NO2 — CID 104804987

IUPACN-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCC#CCCOc1ccc(CNCC(C)C)cc1OCC
InChIInChI=1S/C18H27NO2/c1-5-7-8-11-21-17-10-9-16(12-18(17)20-6-2)14-19-13-15(3)4/h9-10,12,15,19H,6,8,11,13-14H2,1-4H3
InChIKeyLGCHWPRORQJJNH-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.62
Rot. Bonds9

About N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine

N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 104804987) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
PubChem CID104804987
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCC#CCCOc1ccc(CNCC(C)C)cc1OCC
InChIInChI=1S/C18H27NO2/c1-5-7-8-11-21-17-10-9-16(12-18(17)20-6-2)14-19-13-15(3)4/h9-10,12,15,19H,6,8,11,13-14H2,1-4H3
InChIKeyLGCHWPRORQJJNH-UHFFFAOYSA-N
XLogP3.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.62
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-[(3-ethoxy-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 29227521
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 4717598
N-[[4-(2,2-difluoroethoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63058247
N-[(3-methoxy-4-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804498
N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056898
1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine
CID 104807754
N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057064
N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 65176463
N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 106436947
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 104805341
N-[(4-but-3-ynoxy-3-ethoxyphenyl)methyl]propan-1-amine
CID 60881839
N-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine (CID 104804987) is N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine is CC#CCCOc1ccc(CNCC(C)C)cc1OCC.
What is the InChIKey of N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is LGCHWPRORQJJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-7-8-11-21-17-10-9-16(12-18(17)20-6-2)14-19-13-15(3)4/h9-10,12,15,19H,6,8,11,13-14H2,1-4H3.
What are the key properties of N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine?
N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 104804987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).