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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Related Compounds

N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
CID 2994527
3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine
CID 4154911
N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
CID 2994493
N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine
CID 21286525
N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid
CID 2924440
N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-en-1-amine
CID 62571019
N-[2-(2-propoxyphenoxy)ethyl]prop-2-en-1-amine
CID 55092999
N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine
CID 63516544
N-[2-[2-[2-(prop-2-enylamino)ethoxy]ethoxy]ethyl]prop-2-en-1-amine
CID 14438303
N-[2-(2,4-ditert-butylphenoxy)ethyl]prop-2-en-1-amine
CID 63506868
4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine
CID 2298377
3-(2-chloro-3,6-dimethylphenoxy)propyl-cyclopentylazanium
CID 2199624

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).