N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine

C14H20ClNO2 — CID 60878155

IUPACN-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine
SMILESCOc1ccc(OC/C=C/Cl)c(CNC(C)C)c1
InChIInChI=1S/C14H20ClNO2/c1-11(2)16-10-12-9-13(17-3)5-6-14(12)18-8-4-7-15/h4-7,9,11,16H,8,10H2,1-3H3/b7-4+
InChIKeyGPDQTKAOURYIIZ-QPJJXVBHSA-N
MW269.77 g/mol
LogP3.32
Rot. Bonds7

About N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine

N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine (PubChem CID 60878155) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine
PubChem CID60878155
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC NameN-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine
SMILESCOc1ccc(OC/C=C/Cl)c(CNC(C)C)c1
InChIInChI=1S/C14H20ClNO2/c1-11(2)16-10-12-9-13(17-3)5-6-14(12)18-8-4-7-15/h4-7,9,11,16H,8,10H2,1-3H3/b7-4+
InChIKeyGPDQTKAOURYIIZ-QPJJXVBHSA-N
XLogP3.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-ethoxy-5-methoxyphenyl)methyl]propan-2-amine
CID 43276423
1-[2-(3-chloroprop-2-enoxy)-4-methoxyphenyl]propan-2-amine
CID 61269127
N-[[2-(ethoxymethoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 65364769
N-[[2-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 81106019
4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 60878158
N-[[2-(3-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]ethanamine
CID 61269264
N-[[5-methoxy-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]methyl]propan-2-amine
CID 63019763
N-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 43276444
N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614941
N-[[2-[(E)-3-chloroprop-2-enoxy]naphthalen-1-yl]methyl]propan-2-amine
CID 60888087
4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65249887
N-[(2,5-dimethoxyphenyl)methyl]butan-2-amine
CID 43177332

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine (CID 60878155) is N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine is COc1ccc(OC/C=C/Cl)c(CNC(C)C)c1.
What is the InChIKey of N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine?
The InChIKey is GPDQTKAOURYIIZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-11(2)16-10-12-9-13(17-3)5-6-14(12)18-8-4-7-15/h4-7,9,11,16H,8,10H2,1-3H3/b7-4+.
What are the key properties of N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine?
N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine has a molecular weight of 269.77 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine is sourced from PubChem (CID 60878155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).