N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine

C13H19Cl2NO — CID 60690280

IUPACN-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H19Cl2NO/c1-9(2)10(3)16-6-7-17-13-5-4-11(14)8-12(13)15/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyIYKOGCGKWOYNRY-UHFFFAOYSA-N
MW276.21 g/mol
LogP4.01
Rot. Bonds6

About N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine

N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine (PubChem CID 60690280) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine
PubChem CID60690280
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC NameN-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H19Cl2NO/c1-9(2)10(3)16-6-7-17-13-5-4-11(14)8-12(13)15/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyIYKOGCGKWOYNRY-UHFFFAOYSA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine
CID 55088305
N-[2-(2,5-dimethylphenoxy)ethyl]-3-methylbutan-2-amine
CID 60690317
N-[2-(2,4-dichlorophenoxy)ethyl]prop-2-yn-1-amine
CID 60695100
2-(2,4-dichlorophenoxy)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 94223668
N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine
CID 63517874
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
CID 55026719
3-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]-4-methoxyaniline
CID 54798735
(2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine
CID 2183230
N-[2-(2,4-dichlorophenoxy)ethyl]-3-hydroxy-4-methylpent-2-enamide
CID 71423229
2-butoxy-N-[2-(2,4-dichlorophenoxy)ethyl]ethanamine
CID 62571535
3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075
4-amino-N-[3-(2,4-dichlorophenoxy)propyl]pentanamide;hydrochloride
CID 120561480

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine?
The IUPAC name of N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine (CID 60690280) is N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine is CC(C)C(C)NCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine?
The InChIKey is IYKOGCGKWOYNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-9(2)10(3)16-6-7-17-13-5-4-11(14)8-12(13)15/h4-5,8-10,16H,6-7H2,1-3H3.
What are the key properties of N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine?
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine has a molecular weight of 276.21 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 60690280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).