3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine

C17H26ClNO2 — CID 79344068

IUPAC3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
SMILESCCOc1c(Cl)cc(C=C(C)CNCC(C)C)cc1OC
InChIInChI=1S/C17H26ClNO2/c1-6-21-17-15(18)8-14(9-16(17)20-5)7-13(4)11-19-10-12(2)3/h7-9,12,19H,6,10-11H2,1-5H3
InChIKeyIVDJRQWYPSIDKN-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.40
Rot. Bonds8

About 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine (PubChem CID 79344068) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
PubChem CID79344068
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
SMILESCCOc1c(Cl)cc(C=C(C)CNCC(C)C)cc1OC
InChIInChI=1S/C17H26ClNO2/c1-6-21-17-15(18)8-14(9-16(17)20-5)7-13(4)11-19-10-12(2)3/h7-9,12,19H,6,10-11H2,1-5H3
InChIKeyIVDJRQWYPSIDKN-UHFFFAOYSA-N
XLogP4.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4,5-dimethoxyphenyl)-N,2-dimethylprop-2-en-1-amine
CID 79341614
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine
CID 79322613
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 8576195
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine
CID 79347670
(E)-4-(3-chloro-4,5-dimethoxyphenyl)-N-ethyl-3-methylbut-3-en-2-amine
CID 103093259
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]propan-2-ol
CID 4717439
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]ethanol
CID 110840069
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 22681917
N-(2-methoxyethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 79344316
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine
CID 79340867

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine?
The IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine (CID 79344068) is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine.
What is the SMILES notation for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine?
The canonical SMILES for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine is CCOc1c(Cl)cc(C=C(C)CNCC(C)C)cc1OC.
What is the InChIKey of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine?
The InChIKey is IVDJRQWYPSIDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-6-21-17-15(18)8-14(9-16(17)20-5)7-13(4)11-19-10-12(2)3/h7-9,12,19H,6,10-11H2,1-5H3.
What are the key properties of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine?
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine has a molecular weight of 311.85 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine is sourced from PubChem (CID 79344068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).