(E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine

C13H17ClFNO — CID 81156215

IUPAC(E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
SMILESCOCCNC/C(C)=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO/c1-10(9-16-5-6-17-2)7-11-3-4-13(15)12(14)8-11/h3-4,7-8,16H,5-6,9H2,1-2H3/b10-7+
InChIKeyGKRBOWWYMUGCKM-JXMROGBWSA-N
MW257.74 g/mol
LogP3.12
Rot. Bonds6

About (E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine

(E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine (PubChem CID 81156215) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
PubChem CID81156215
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
SMILESCOCCNC/C(C)=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO/c1-10(9-16-5-6-17-2)7-11-3-4-13(15)12(14)8-11/h3-4,7-8,16H,5-6,9H2,1-2H3/b10-7+
InChIKeyGKRBOWWYMUGCKM-JXMROGBWSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-difluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 79337388
3-(3,5-dichlorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 79337172
(E)-3-(3-chloro-5-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 114455133
N-(2-methoxyethyl)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-en-1-amine
CID 79337069
(E)-N-(2-methoxyethyl)-2-methyl-3-(2-methylquinolin-6-yl)prop-2-en-1-amine
CID 105379788
N-(2-methoxyethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 79344316
N-(2-methoxyethyl)-2-methyl-3-(3-nitrophenyl)prop-2-en-1-amine
CID 79337978
(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-N-ethylbutan-1-amine
CID 81155944
1-(2-chloro-5-fluorophenyl)-2-(2-methoxyethylamino)ethanone
CID 105396519
1-(4-chloro-2-fluorophenyl)-3-(2-methoxyethylamino)propan-2-one
CID 114863460
(E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103090853
3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 79344481

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine (CID 81156215) is (E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine is COCCNC/C(C)=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
The InChIKey is GKRBOWWYMUGCKM-JXMROGBWSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-10(9-16-5-6-17-2)7-11-3-4-13(15)12(14)8-11/h3-4,7-8,16H,5-6,9H2,1-2H3/b10-7+.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
(E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine has a molecular weight of 257.74 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine is sourced from PubChem (CID 81156215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).