N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine

C18H29NO2 — CID 63056898

IUPACN-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCCOc1cc(CNCC(C)C)ccc1OCC=C(C)C
InChIInChI=1S/C18H29NO2/c1-6-20-18-11-16(13-19-12-15(4)5)7-8-17(18)21-10-9-14(2)3/h7-9,11,15,19H,6,10,12-13H2,1-5H3
InChIKeyLNERPTACTVKFRL-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.18
Rot. Bonds9

About N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63056898) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63056898
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC NameN-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCCOc1cc(CNCC(C)C)ccc1OCC=C(C)C
InChIInChI=1S/C18H29NO2/c1-6-20-18-11-16(13-19-12-15(4)5)7-8-17(18)21-10-9-14(2)3/h7-9,11,15,19H,6,10,12-13H2,1-5H3
InChIKeyLNERPTACTVKFRL-UHFFFAOYSA-N
XLogP4.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine
CID 60882028
N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 106436947
N-[(3-ethoxy-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 29227521
N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057064
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 4717598
(2R)-1-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propan-2-ol
CID 7991496
N-[[4-(2,2-difluoroethoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63058247
N-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022
N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 104804987
(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 51432607
N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 65176463
4-[(2,3-dimethylbutylamino)methyl]-2-ethoxyphenol
CID 64570279

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 63056898) is N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine is CCOc1cc(CNCC(C)C)ccc1OCC=C(C)C.
What is the InChIKey of N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is LNERPTACTVKFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-6-20-18-11-16(13-19-12-15(4)5)7-8-17(18)21-10-9-14(2)3/h7-9,11,15,19H,6,10,12-13H2,1-5H3.
What are the key properties of N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 4.18, 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-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63056898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).