1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine

C13H17Cl2NO — CID 79174196

IUPAC1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1OCC(Cl)=CCl
InChIInChI=1S/C13H17Cl2NO/c1-2-12(16)7-10-5-3-4-6-13(10)17-9-11(15)8-14/h3-6,8,12H,2,7,9,16H2,1H3
InChIKeyVMSMLRLLLSDFEK-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.66
Rot. Bonds6

About 1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine

1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine (PubChem CID 79174196) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine
PubChem CID79174196
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1OCC(Cl)=CCl
InChIInChI=1S/C13H17Cl2NO/c1-2-12(16)7-10-5-3-4-6-13(10)17-9-11(15)8-14/h3-6,8,12H,2,7,9,16H2,1H3
InChIKeyVMSMLRLLLSDFEK-UHFFFAOYSA-N
XLogP3.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[2-(2-aminobutyl)phenoxy]acetate
CID 54930626
1-[2-(2,3-dichloroprop-2-enoxy)-3-ethoxyphenyl]propan-2-amine
CID 79173898
1-[2-(2,3-dichloroprop-2-enoxy)-3-methoxyphenyl]propan-2-amine
CID 79173484
3-[2-(2-aminobutyl)phenoxy]propanamide
CID 60907585
1-[2-[(4-methylphenyl)methoxy]phenyl]butan-2-amine
CID 60908081
1-(2-phenoxyphenyl)butan-2-amine
CID 63803280
1-[2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 102619488
ethyl 2-[2-(2-amino-3-hydroxypropyl)phenoxy]acetate
CID 170892106
2-[2-(2-aminobutyl)phenoxy]butanoic acid
CID 64661989
1-[2-(4-methylphenoxy)phenyl]butan-2-amine;hydrochloride
CID 170889351
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]butan-2-amine
CID 66394674
2-[2-(2-aminopropyl)phenoxy]acetic acid
CID 170890895

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine (CID 79174196) is 1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine is CCC(N)Cc1ccccc1OCC(Cl)=CCl.
What is the InChIKey of 1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine?
The InChIKey is VMSMLRLLLSDFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-2-12(16)7-10-5-3-4-6-13(10)17-9-11(15)8-14/h3-6,8,12H,2,7,9,16H2,1H3.
What are the key properties of 1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine?
1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine has a molecular weight of 274.19 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dichloroprop-2-enoxy)phenyl]butan-2-amine is sourced from PubChem (CID 79174196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).