N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine

C12H18ClNO2 — CID 2262577

IUPACN-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine
SMILESCOCCNCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C12H18ClNO2/c1-10-9-11(3-4-12(10)13)16-8-6-14-5-7-15-2/h3-4,9,14H,5-8H2,1-2H3
InChIKeyLHXMXQAKAOXRQD-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.26
Rot. Bonds7

About N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine

N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine (PubChem CID 2262577) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine
PubChem CID2262577
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC NameN-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine
SMILESCOCCNCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C12H18ClNO2/c1-10-9-11(3-4-12(10)13)16-8-6-14-5-7-15-2/h3-4,9,14H,5-8H2,1-2H3
InChIKeyLHXMXQAKAOXRQD-UHFFFAOYSA-N
XLogP2.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine?
The IUPAC name of N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine (CID 2262577) is N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine.
What is the SMILES notation for N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine?
The canonical SMILES for N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine is COCCNCCOc1ccc(Cl)c(C)c1.
What is the InChIKey of N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine?
The InChIKey is LHXMXQAKAOXRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-10-9-11(3-4-12(10)13)16-8-6-14-5-7-15-2/h3-4,9,14H,5-8H2,1-2H3.
What are the key properties of N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine?
N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine has a molecular weight of 243.73 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-methoxyethanamine is sourced from PubChem (CID 2262577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).