2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine

C15H21ClFNO — CID 102641690

IUPAC2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CNCCOC)Cc1cccc(F)c1Cl
InChIInChI=1S/C15H21ClFNO/c1-4-15(2,11-18-8-9-19-3)10-12-6-5-7-13(17)14(12)16/h4-7,18H,1,8-11H2,2-3H3
InChIKeyHMESHBDKHSBSSK-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.45
Rot. Bonds8

About 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine

2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine (PubChem CID 102641690) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
PubChem CID102641690
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CNCCOC)Cc1cccc(F)c1Cl
InChIInChI=1S/C15H21ClFNO/c1-4-15(2,11-18-8-9-19-3)10-12-6-5-7-13(17)14(12)16/h4-7,18H,1,8-11H2,2-3H3
InChIKeyHMESHBDKHSBSSK-UHFFFAOYSA-N
XLogP3.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-3-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102640860
N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641353
2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102640347
2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102859325
N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410553
2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102859320
N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102859330
N-tert-butyl-2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 107309854
2-(2-chloro-6-fluorophenyl)-2,2-difluoro-N-(2-methoxyethyl)ethanamine
CID 83107385
N-tert-butyl-2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641411
2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine
CID 115984227
4-[(2-chloro-3-fluorophenyl)methyl]-4-fluoro-5-methoxypentan-1-amine
CID 103392697

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine (CID 102641690) is 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine is C=CC(C)(CNCCOC)Cc1cccc(F)c1Cl.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine?
The InChIKey is HMESHBDKHSBSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-4-15(2,11-18-8-9-19-3)10-12-6-5-7-13(17)14(12)16/h4-7,18H,1,8-11H2,2-3H3.
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine?
2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine has a molecular weight of 285.79 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine is sourced from PubChem (CID 102641690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).