2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine

C16H24ClNO — CID 103066908

IUPAC2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine
SMILESC=C(CNCC)COc1cc(C(C)C)c(Cl)cc1C
InChIInChI=1S/C16H24ClNO/c1-6-18-9-12(4)10-19-16-8-14(11(2)3)15(17)7-13(16)5/h7-8,11,18H,4,6,9-10H2,1-3,5H3
InChIKeyXTYDJSPWDIPCNN-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.32
Rot. Bonds7

About 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine

2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine (PubChem CID 103066908) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine
PubChem CID103066908
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine
SMILESC=C(CNCC)COc1cc(C(C)C)c(Cl)cc1C
InChIInChI=1S/C16H24ClNO/c1-6-18-9-12(4)10-19-16-8-14(11(2)3)15(17)7-13(16)5/h7-8,11,18H,4,6,9-10H2,1-3,5H3
InChIKeyXTYDJSPWDIPCNN-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103066911
1-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pentan-2-one
CID 55221165
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-(propylcarbamoyl)acetamide
CID 7893813
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
methyl 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoate
CID 43351528
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
CID 16772315
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
CID 43174896
2-[(3,4-dimethylphenoxy)methyl]-N-ethylprop-2-en-1-amine
CID 103066619
N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine
CID 63517874
3-[[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)acetyl]amino]-N-ethylbenzamide
CID 26051759

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine?
The IUPAC name of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine (CID 103066908) is 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine.
What is the SMILES notation for 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine?
The canonical SMILES for 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine is C=C(CNCC)COc1cc(C(C)C)c(Cl)cc1C.
What is the InChIKey of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine?
The InChIKey is XTYDJSPWDIPCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-6-18-9-12(4)10-19-16-8-14(11(2)3)15(17)7-13(16)5/h7-8,11,18H,4,6,9-10H2,1-3,5H3.
What are the key properties of 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine?
2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine has a molecular weight of 281.83 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-ethylprop-2-en-1-amine is sourced from PubChem (CID 103066908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).