1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine

C13H17Cl2NO2 — CID 54930700

IUPAC1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine
SMILESC=C(Cl)COc1c(Cl)cc(CC(C)N)cc1OC
InChIInChI=1S/C13H17Cl2NO2/c1-8(14)7-18-13-11(15)5-10(4-9(2)16)6-12(13)17-3/h5-6,9H,1,4,7,16H2,2-3H3
InChIKeyLLCHKDPCYLLTNE-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.37
Rot. Bonds6

About 1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine

1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine (PubChem CID 54930700) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine
PubChem CID54930700
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine
SMILESC=C(Cl)COc1c(Cl)cc(CC(C)N)cc1OC
InChIInChI=1S/C13H17Cl2NO2/c1-8(14)7-18-13-11(15)5-10(4-9(2)16)6-12(13)17-3/h5-6,9H,1,4,7,16H2,2-3H3
InChIKeyLLCHKDPCYLLTNE-UHFFFAOYSA-N
XLogP3.37
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60880538
1-(3-chloro-5-methoxy-4-propoxyphenyl)propan-2-amine
CID 54930877
2-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 60908054
4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile
CID 54930832
1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine
CID 60906618
1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine
CID 60907302
1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492617
[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60880536
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine
CID 66038772
[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methanol
CID 60873214
1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]propan-2-amine
CID 65364643
N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine
CID 60879295

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine?
The IUPAC name of 1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine (CID 54930700) is 1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine?
The canonical SMILES for 1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine is C=C(Cl)COc1c(Cl)cc(CC(C)N)cc1OC.
What is the InChIKey of 1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine?
The InChIKey is LLCHKDPCYLLTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-8(14)7-18-13-11(15)5-10(4-9(2)16)6-12(13)17-3/h5-6,9H,1,4,7,16H2,2-3H3.
What are the key properties of 1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine?
1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine has a molecular weight of 290.19 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine is sourced from PubChem (CID 54930700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).