N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine

C13H18Cl3NO — CID 63505056

IUPACN-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine
SMILESCCC(CC)NCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3NO/c1-3-10(4-2)17-5-6-18-13-11(15)7-9(14)8-12(13)16/h7-8,10,17H,3-6H2,1-2H3
InChIKeyGGSIIIZGIIVPDR-UHFFFAOYSA-N
MW310.65 g/mol
LogP4.80
Rot. Bonds7

About N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine

N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine (PubChem CID 63505056) has the molecular formula C13H18Cl3NO and a molecular weight of 310.65 g/mol. Its IUPAC name is N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine.

Molecular Properties

Compound NameN-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine
PubChem CID63505056
Molecular FormulaC13H18Cl3NO
Molecular Weight310.65 g/mol
Exact Mass309.05
IUPAC NameN-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine
SMILESCCC(CC)NCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3NO/c1-3-10(4-2)17-5-6-18-13-11(15)7-9(14)8-12(13)16/h7-8,10,17H,3-6H2,1-2H3
InChIKeyGGSIIIZGIIVPDR-UHFFFAOYSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.65
LogP ≤ 54.80
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

1-methoxy-N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-2-amine
CID 55088685
1-methoxy-N-propyl-3-(2,4,6-trichlorophenoxy)propan-2-amine
CID 107506738
N-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]propan-2-amine
CID 2280812
N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine
CID 62572065
(2R)-2-[(3,5-dichloro-2-propoxyphenyl)methylamino]butan-1-ol
CID 29225195
1,3,5-trichloro-2-(3-methylbutoxy)benzene
CID 91691972
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine
CID 21286525
N-ethyl-1-(2,4,6-trichlorophenoxy)pentan-2-amine
CID 63499435
N-[2-(2,4-dichlorophenyl)ethyl]pentan-3-amine
CID 28532239
2-(2,4-dichloro-6-methylphenoxy)-N-methylethanamine;hydrochloride
CID 44828457

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine?
The IUPAC name of N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine (CID 63505056) is N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine.
What is the SMILES notation for N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine?
The canonical SMILES for N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine is CCC(CC)NCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine?
The InChIKey is GGSIIIZGIIVPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3NO/c1-3-10(4-2)17-5-6-18-13-11(15)7-9(14)8-12(13)16/h7-8,10,17H,3-6H2,1-2H3.
What are the key properties of N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine?
N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine has a molecular weight of 310.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine is sourced from PubChem (CID 63505056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).