N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine

C16H23NO2 — CID 60881654

IUPACN-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine
SMILESC/C=C/COc1ccc(CNC2CC2)cc1OCC
InChIInChI=1S/C16H23NO2/c1-3-5-10-19-15-9-6-13(11-16(15)18-4-2)12-17-14-7-8-14/h3,5-6,9,11,14,17H,4,7-8,10,12H2,1-2H3/b5-3+
InChIKeyGUNKDUPGOKLSRB-HWKANZROSA-N
MW261.37 g/mol
LogP3.29
Rot. Bonds8

About N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine

N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine (PubChem CID 60881654) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine
PubChem CID60881654
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC NameN-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine
SMILESC/C=C/COc1ccc(CNC2CC2)cc1OCC
InChIInChI=1S/C16H23NO2/c1-3-5-10-19-15-9-6-13(11-16(15)18-4-2)12-17-14-7-8-14/h3,5-6,9,11,14,17H,4,7-8,10,12H2,1-2H3/b5-3+
InChIKeyGUNKDUPGOKLSRB-HWKANZROSA-N
XLogP3.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.29
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-hexoxyphenyl)methyl]cyclopropanamine
CID 43278209
N-[[3-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine
CID 114471427
N-[[4-(2,3-dichloroprop-2-enoxy)-3-ethoxyphenyl]methyl]cyclopropanamine
CID 79168172
N-[[4-(cyclopropylmethoxymethoxy)-3-ethoxyphenyl]methyl]cyclopropanamine
CID 106929132
4-N-[(4-ethoxy-3-methoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62314200
N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine
CID 18914019
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride
CID 17055884
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 43215907
N-[(2-but-2-enoxy-5-methylphenyl)methyl]cyclopropanamine
CID 77011503
N-[[3-ethoxy-4-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60882032
N-[(6-but-2-enoxy-3-pyridinyl)methyl]cyclopropanamine
CID 76938434
4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509717

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine (CID 60881654) is N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine is C/C=C/COc1ccc(CNC2CC2)cc1OCC.
What is the InChIKey of N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine?
The InChIKey is GUNKDUPGOKLSRB-HWKANZROSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-5-10-19-15-9-6-13(11-16(15)18-4-2)12-17-14-7-8-14/h3,5-6,9,11,14,17H,4,7-8,10,12H2,1-2H3/b5-3+.
What are the key properties of N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine?
N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine has a molecular weight of 261.37 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 60881654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).