3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine

C13H18ClNO — CID 4154911

IUPAC3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine
SMILESC=CCNCCCOc1c(C)cccc1Cl
InChIInChI=1S/C13H18ClNO/c1-3-8-15-9-5-10-16-13-11(2)6-4-7-12(13)14/h3-4,6-7,15H,1,5,8-10H2,2H3
InChIKeyPLYWQYSMJHZLEA-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.19
Rot. Bonds7

About 3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine

3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine (PubChem CID 4154911) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine
PubChem CID4154911
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine
SMILESC=CCNCCCOc1c(C)cccc1Cl
InChIInChI=1S/C13H18ClNO/c1-3-8-15-9-5-10-16-13-11(2)6-4-7-12(13)14/h3-4,6-7,15H,1,5,8-10H2,2H3
InChIKeyPLYWQYSMJHZLEA-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.19
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
CID 2994528
N-[2-(2-chloro-3,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
CID 2994527
3-(2,6-dichlorophenoxy)-N-ethylpropan-1-amine
CID 60800210
1-chloro-2-(2-methoxyethoxy)-3-methylbenzene
CID 59177618
N-[2-(2-chloro-6-methylphenoxy)ethyl]cyclopentanamine
CID 39760880
N-[2-(2,4,6-trichlorophenoxy)ethyl]prop-2-en-1-amine
CID 21286525
N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2869886
N-[2-(2,6-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 60686608
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
2-(2-chloro-6-methylphenoxy)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]ethanamine
CID 39733153
N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
CID 2994493
4-naphthalen-1-yloxy-N-prop-2-enylbutan-1-amine
CID 2249610

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine?
The IUPAC name of 3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine (CID 4154911) is 3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for 3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine?
The canonical SMILES for 3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine is C=CCNCCCOc1c(C)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine?
The InChIKey is PLYWQYSMJHZLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-3-8-15-9-5-10-16-13-11(2)6-4-7-12(13)14/h3-4,6-7,15H,1,5,8-10H2,2H3.
What are the key properties of 3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine?
3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine has a molecular weight of 239.75 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 4154911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).