N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine

C13H16Cl3NO — CID 79167603

IUPACN-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1OCC(Cl)=CCl
InChIInChI=1S/C13H16Cl3NO/c1-9(2)17-7-10-5-11(15)3-4-13(10)18-8-12(16)6-14/h3-6,9,17H,7-8H2,1-2H3
InChIKeyHTHGTHYEIACTKR-UHFFFAOYSA-N
MW308.64 g/mol
LogP4.54
Rot. Bonds6

About N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine

N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine (PubChem CID 79167603) has the molecular formula C13H16Cl3NO and a molecular weight of 308.64 g/mol. Its IUPAC name is N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine
PubChem CID79167603
Molecular FormulaC13H16Cl3NO
Molecular Weight308.64 g/mol
Exact Mass307.03
IUPAC NameN-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1OCC(Cl)=CCl
InChIInChI=1S/C13H16Cl3NO/c1-9(2)17-7-10-5-11(15)3-4-13(10)18-8-12(16)6-14/h3-6,9,17H,7-8H2,1-2H3
InChIKeyHTHGTHYEIACTKR-UHFFFAOYSA-N
XLogP4.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
CID 102535929
[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methanol
CID 79173766
N-[(2-butoxy-5-chlorophenyl)methyl]propan-2-amine
CID 43278029
N-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]propan-2-amine
CID 54939567
N-[[5-chloro-2-(2-methylbutoxy)phenyl]methyl]propan-2-amine
CID 63501502
N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine
CID 62310320
N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-2-amine
CID 106436775
4-chloro-2-(2,3-dichloroprop-2-enoxy)-1-methylbenzene
CID 79173911
N-[[5-chloro-2-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63057553
N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine
CID 63501318
N-[[5-chloro-2-(2-propylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 106722012
N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 114855675

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine (CID 79167603) is N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine is CC(C)NCc1cc(Cl)ccc1OCC(Cl)=CCl.
What is the InChIKey of N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine?
The InChIKey is HTHGTHYEIACTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO/c1-9(2)17-7-10-5-11(15)3-4-13(10)18-8-12(16)6-14/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine?
N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine has a molecular weight of 308.64 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(2,3-dichloroprop-2-enoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 79167603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).