(3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine

C13H18Cl3NO — CID 11507852

IUPAC(3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine
SMILESCCC[C@H](CCNC)Oc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H18Cl3NO/c1-3-4-9(7-8-17-2)18-11-6-5-10(14)12(15)13(11)16/h5-6,9,17H,3-4,7-8H2,1-2H3/t9-/m1/s1
InChIKeyZGXDCOYUOYAJSF-SECBINFHSA-N
MW310.65 g/mol
LogP4.80
Rot. Bonds7

About (3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine

(3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine (PubChem CID 11507852) has the molecular formula C13H18Cl3NO and a molecular weight of 310.65 g/mol. Its IUPAC name is (3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine.

Molecular Properties

Compound Name(3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine
PubChem CID11507852
Molecular FormulaC13H18Cl3NO
Molecular Weight310.65 g/mol
Exact Mass309.05
IUPAC Name(3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine
SMILESCCC[C@H](CCNC)Oc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H18Cl3NO/c1-3-4-9(7-8-17-2)18-11-6-5-10(14)12(15)13(11)16/h5-6,9,17H,3-4,7-8H2,1-2H3/t9-/m1/s1
InChIKeyZGXDCOYUOYAJSF-SECBINFHSA-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': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine?
The IUPAC name of (3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine (CID 11507852) is (3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine.
What is the SMILES notation for (3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine?
The canonical SMILES for (3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine is CCC[C@H](CCNC)Oc1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of (3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine?
The InChIKey is ZGXDCOYUOYAJSF-SECBINFHSA-N. The full InChI is InChI=1S/C13H18Cl3NO/c1-3-4-9(7-8-17-2)18-11-6-5-10(14)12(15)13(11)16/h5-6,9,17H,3-4,7-8H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine?
(3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-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 (3R)-N-methyl-3-(2,3,4-trichlorophenoxy)hexan-1-amine is sourced from PubChem (CID 11507852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).