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

C15H21ClFN — CID 102859325

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
SMILESC=CC(C)(CNCCC)Cc1cccc(Cl)c1F
InChIInChI=1S/C15H21ClFN/c1-4-9-18-11-15(3,5-2)10-12-7-6-8-13(16)14(12)17/h5-8,18H,2,4,9-11H2,1,3H3
InChIKeyYIYAPIXERCWYEF-UHFFFAOYSA-N
MW269.79 g/mol
LogP4.21
Rot. Bonds7

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

2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine (PubChem CID 102859325) has the molecular formula C15H21ClFN and a molecular weight of 269.79 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
PubChem CID102859325
Molecular FormulaC15H21ClFN
Molecular Weight269.79 g/mol
Exact Mass269.13
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
SMILESC=CC(C)(CNCCC)Cc1cccc(Cl)c1F
InChIInChI=1S/C15H21ClFN/c1-4-9-18-11-15(3,5-2)10-12-7-6-8-13(16)14(12)17/h5-8,18H,2,4,9-11H2,1,3H3
InChIKeyYIYAPIXERCWYEF-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
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
2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
CID 102641690
N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641353
N-tert-butyl-2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 107309854
2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine
CID 102640890
N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine
CID 102858809
2-[(2-chlorophenyl)methyl]-2-methyl-N-propylbutan-1-amine
CID 63509342
N-ethyl-2-methyl-2-[(2-methylphenyl)methyl]but-3-en-1-amine
CID 102640742
2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine
CID 102640703
N-tert-butyl-2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641411

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine (CID 102859325) is 2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine is C=CC(C)(CNCCC)Cc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine?
The InChIKey is YIYAPIXERCWYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN/c1-4-9-18-11-15(3,5-2)10-12-7-6-8-13(16)14(12)17/h5-8,18H,2,4,9-11H2,1,3H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine?
2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine has a molecular weight of 269.79 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine is sourced from PubChem (CID 102859325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).