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

C14H20ClNO2 — CID 79347670

IUPAC3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine
SMILESCCNCC=Cc1cc(Cl)c(OCC)c(OC)c1
InChIInChI=1S/C14H20ClNO2/c1-4-16-8-6-7-11-9-12(15)14(18-5-2)13(10-11)17-3/h6-7,9-10,16H,4-5,8H2,1-3H3
InChIKeyGAFOLTBSNCOGHG-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.37
Rot. Bonds7

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

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine (PubChem CID 79347670) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine
PubChem CID79347670
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine
SMILESCCNCC=Cc1cc(Cl)c(OCC)c(OC)c1
InChIInChI=1S/C14H20ClNO2/c1-4-16-8-6-7-11-9-12(15)14(18-5-2)13(10-11)17-3/h6-7,9-10,16H,4-5,8H2,1-3H3
InChIKeyGAFOLTBSNCOGHG-UHFFFAOYSA-N
XLogP3.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methoxyethyl)prop-2-en-1-amine
CID 79340867
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-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enyl]cyclopropanamine
CID 79346844
N-(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 79341177
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine
CID 76996980
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
(NZ)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]thiophene-2-sulfonamide
CID 110518596
3-chloro-4-ethoxy-N-ethyl-5-methoxybenzamide
CID 4019804
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79344068

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine?
The IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine (CID 79347670) is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine.
What is the SMILES notation for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine?
The canonical SMILES for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine is CCNCC=Cc1cc(Cl)c(OCC)c(OC)c1.
What is the InChIKey of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine?
The InChIKey is GAFOLTBSNCOGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-4-16-8-6-7-11-9-12(15)14(18-5-2)13(10-11)17-3/h6-7,9-10,16H,4-5,8H2,1-3H3.
What are the key properties of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine?
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine has a molecular weight of 269.77 g/mol, XLogP of 3.37, 7 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)-N-ethylprop-2-en-1-amine is sourced from PubChem (CID 79347670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).