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

C15H22ClNO3 — CID 79340867

IUPAC3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine
SMILESCCOc1c(Cl)cc(C=CCNCCOC)cc1OC
InChIInChI=1S/C15H22ClNO3/c1-4-20-15-13(16)10-12(11-14(15)19-3)6-5-7-17-8-9-18-2/h5-6,10-11,17H,4,7-9H2,1-3H3
InChIKeyPBFFOCSBVGOBCS-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.00
Rot. Bonds9

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

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine (PubChem CID 79340867) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine
PubChem CID79340867
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine
SMILESCCOc1c(Cl)cc(C=CCNCCOC)cc1OC
InChIInChI=1S/C15H22ClNO3/c1-4-20-15-13(16)10-12(11-14(15)19-3)6-5-7-17-8-9-18-2/h5-6,10-11,17H,4,7-9H2,1-3H3
InChIKeyPBFFOCSBVGOBCS-UHFFFAOYSA-N
XLogP3.00
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine
CID 79347670
N-(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 79341177
3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine
CID 79340767
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-en-1-ol
CID 79334314
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]ethanol
CID 110840069
N-(2-methoxyethyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-amine
CID 79341174
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-methoxyethyl)acetamide
CID 43589731
N-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enyl]cyclopropanamine
CID 79346844
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
N-[[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062852

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine?
The IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine (CID 79340867) is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine.
What is the SMILES notation for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine?
The canonical SMILES for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine is CCOc1c(Cl)cc(C=CCNCCOC)cc1OC.
What is the InChIKey of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine?
The InChIKey is PBFFOCSBVGOBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-4-20-15-13(16)10-12(11-14(15)19-3)6-5-7-17-8-9-18-2/h5-6,10-11,17H,4,7-9H2,1-3H3.
What are the key properties of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine?
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine has a molecular weight of 299.80 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine is sourced from PubChem (CID 79340867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).