N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine

C17H26ClNO2 — CID 106436947

IUPACN-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
SMILESCCOc1cc(CNCC(C)C)ccc1OC/C(C)=C/Cl
InChIInChI=1S/C17H26ClNO2/c1-5-20-17-8-15(11-19-10-13(2)3)6-7-16(17)21-12-14(4)9-18/h6-9,13,19H,5,10-12H2,1-4H3/b14-9+
InChIKeyGACBFSZKPAGYLG-NTEUORMPSA-N
MW311.85 g/mol
LogP4.35
Rot. Bonds9

About N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine

N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 106436947) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
PubChem CID106436947
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC NameN-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
SMILESCCOc1cc(CNCC(C)C)ccc1OC/C(C)=C/Cl
InChIInChI=1S/C17H26ClNO2/c1-5-20-17-8-15(11-19-10-13(2)3)6-7-16(17)21-12-14(4)9-18/h6-9,13,19H,5,10-12H2,1-4H3/b14-9+
InChIKeyGACBFSZKPAGYLG-NTEUORMPSA-N
XLogP4.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056898
N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057064
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-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022
N-[[4-(2,2-difluoroethoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63058247
N-[[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 106436916
N-[(3-ethoxy-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 104804987
(2R)-1-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propan-2-ol
CID 7991496
N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine
CID 106436895
(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 51432607
2-[2-ethoxy-4-(ethylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 43278166

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine (CID 106436947) is N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine is CCOc1cc(CNCC(C)C)ccc1OC/C(C)=C/Cl.
What is the InChIKey of N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is GACBFSZKPAGYLG-NTEUORMPSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-5-20-17-8-15(11-19-10-13(2)3)6-7-16(17)21-12-14(4)9-18/h6-9,13,19H,5,10-12H2,1-4H3/b14-9+.
What are the key properties of N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine?
N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 311.85 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 106436947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).