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

C17H27NO2 — CID 60882028

IUPACN-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCC=C(C)C)c(OCC)c1
InChIInChI=1S/C17H27NO2/c1-5-10-18-13-15-7-8-16(17(12-15)19-6-2)20-11-9-14(3)4/h7-9,12,18H,5-6,10-11,13H2,1-4H3
InChIKeyVERWBMIRMUKBBP-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.93
Rot. Bonds9

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

N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine (PubChem CID 60882028) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine
PubChem CID60882028
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCC=C(C)C)c(OCC)c1
InChIInChI=1S/C17H27NO2/c1-5-10-18-13-15-7-8-16(17(12-15)19-6-2)20-11-9-14(3)4/h7-9,12,18H,5-6,10-11,13H2,1-4H3
InChIKeyVERWBMIRMUKBBP-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056898
N-[(3-ethoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 2104080
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
2-ethoxy-4-(propylaminomethyl)phenol;hydrochloride
CID 53256552
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 2959787
2-methoxy-N-[[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]methyl]ethanamine
CID 63057303
2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17291954
2-[2-ethoxy-4-(propylaminomethyl)phenoxy]-N-methylpropanamide
CID 43278181
N-tert-butyl-2-[2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290931
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199
N-[(4-but-3-ynoxy-3-ethoxyphenyl)methyl]propan-1-amine
CID 60881839
N-[[4-(cyclobutylmethoxy)-3-ethoxyphenyl]methyl]propan-1-amine
CID 65457532

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine (CID 60882028) is N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCC=C(C)C)c(OCC)c1.
What is the InChIKey of N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine?
The InChIKey is VERWBMIRMUKBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-10-18-13-15-7-8-16(17(12-15)19-6-2)20-11-9-14(3)4/h7-9,12,18H,5-6,10-11,13H2,1-4H3.
What are the key properties of N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine?
N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 3.93, 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]propan-1-amine is sourced from PubChem (CID 60882028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).