2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine

C15H22ClNO — CID 103066944

IUPAC2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)COc1ccc(Cl)c(CC)c1
InChIInChI=1S/C15H22ClNO/c1-5-13-8-14(6-7-15(13)16)18-10-12(4)9-17-11(2)3/h6-8,11,17H,4-5,9-10H2,1-3H3
InChIKeyXVIQBLUYSTZQGG-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.84
Rot. Bonds7

About 2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine

2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine (PubChem CID 103066944) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine
PubChem CID103066944
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)COc1ccc(Cl)c(CC)c1
InChIInChI=1S/C15H22ClNO/c1-5-13-8-14(6-7-15(13)16)18-10-12(4)9-17-11(2)3/h6-8,11,17H,4-5,9-10H2,1-3H3
InChIKeyXVIQBLUYSTZQGG-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.84
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

1-(4-chloro-3-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 43247705
2-(4-chloro-3-ethylphenoxy)-N-propan-2-ylacetamide
CID 84602074
2-[(2-chloro-5-fluorophenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 114264288
2-(4-chloro-3-ethylphenoxy)-N-propan-2-ylpropan-1-amine
CID 55076773
4-(4-chloro-3-ethylphenoxy)-N-propan-2-ylbutan-1-amine
CID 62485010
2-(4-chloro-3-ethylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 112775393
potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide
CID 106746709
2-[(3,5-dimethoxyphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 103067008
1-(4-chloro-3-ethylphenoxy)propan-2-ol
CID 65277368
2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine
CID 103067070
(2R)-N-[2-(4-chloro-3-ethylphenoxy)ethyl]butan-2-amine
CID 2184559
2-(4-chloro-3-ethylphenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 7642640

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine?
The IUPAC name of 2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine (CID 103066944) is 2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine.
What is the SMILES notation for 2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine?
The canonical SMILES for 2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine is C=C(CNC(C)C)COc1ccc(Cl)c(CC)c1.
What is the InChIKey of 2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine?
The InChIKey is XVIQBLUYSTZQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-5-13-8-14(6-7-15(13)16)18-10-12(4)9-17-11(2)3/h6-8,11,17H,4-5,9-10H2,1-3H3.
What are the key properties of 2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine?
2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine has a molecular weight of 267.80 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-ethylphenoxy)methyl]-N-propan-2-ylprop-2-en-1-amine is sourced from PubChem (CID 103066944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).