N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine

C16H24ClNO2 — CID 63057064

IUPACN-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
SMILESC=C(Cl)COc1ccc(CNCC(C)C)cc1OCC
InChIInChI=1S/C16H24ClNO2/c1-5-19-16-8-14(10-18-9-12(2)3)6-7-15(16)20-11-13(4)17/h6-8,12,18H,4-5,9-11H2,1-3H3
InChIKeyDVOXXAAVBXKPJQ-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.96
Rot. Bonds9

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

N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63057064) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
PubChem CID63057064
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC NameN-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
SMILESC=C(Cl)COc1ccc(CNCC(C)C)cc1OCC
InChIInChI=1S/C16H24ClNO2/c1-5-19-16-8-14(10-18-9-12(2)3)6-7-15(16)20-11-13(4)17/h6-8,12,18H,4-5,9-11H2,1-3H3
InChIKeyDVOXXAAVBXKPJQ-UHFFFAOYSA-N
XLogP3.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 106436947
N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056898
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-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63061009
N-[[4-(2,2-difluoroethoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63058247
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 60883012
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
(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 51432607
N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63062009

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine (CID 63057064) is N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine is C=C(Cl)COc1ccc(CNCC(C)C)cc1OCC.
What is the InChIKey of N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is DVOXXAAVBXKPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-5-19-16-8-14(10-18-9-12(2)3)6-7-15(16)20-11-13(4)17/h6-8,12,18H,4-5,9-11H2,1-3H3.
What are the key properties of N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine?
N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 297.83 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63057064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).