N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine

C13H18ClNO — CID 2994528

IUPACN-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1c(C)ccc(C)c1Cl
InChIInChI=1S/C13H18ClNO/c1-4-7-15-8-9-16-13-11(3)6-5-10(2)12(13)14/h4-6,15H,1,7-9H2,2-3H3
InChIKeyRHECLTMVOCRXCK-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.11
Rot. Bonds6

About N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine

N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine (PubChem CID 2994528) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine
PubChem CID2994528
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1c(C)ccc(C)c1Cl
InChIInChI=1S/C13H18ClNO/c1-4-7-15-8-9-16-13-11(3)6-5-10(2)12(13)14/h4-6,15H,1,7-9H2,2-3H3
InChIKeyRHECLTMVOCRXCK-UHFFFAOYSA-N
XLogP3.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine (CID 2994528) is N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine is C=CCNCCOc1c(C)ccc(C)c1Cl.
What is the InChIKey of N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine?
The InChIKey is RHECLTMVOCRXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-4-7-15-8-9-16-13-11(3)6-5-10(2)12(13)14/h4-6,15H,1,7-9H2,2-3H3.
What are the key properties of N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine?
N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine has a molecular weight of 239.75 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 2994528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).