1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine

C14H19F2NO — CID 115814659

IUPAC1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H19F2NO/c1-3-6-13(17-9-4-2)11-7-5-8-12(10-11)18-14(15)16/h3,5,7-8,10,13-14,17H,1,4,6,9H2,2H3
InChIKeyMCGADCPEVWZIJC-UHFFFAOYSA-N
MW255.31 g/mol
LogP3.90
Rot. Bonds8

About 1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine

1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine (PubChem CID 115814659) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine
PubChem CID115814659
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H19F2NO/c1-3-6-13(17-9-4-2)11-7-5-8-12(10-11)18-14(15)16/h3,5,7-8,10,13-14,17H,1,4,6,9H2,2H3
InChIKeyMCGADCPEVWZIJC-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-N-propylbutan-1-amine
CID 114982290
1-[3-(difluoromethoxy)phenyl]-N-propylpentan-1-amine
CID 115832874
N-[1-[3-(difluoromethoxy)phenyl]-2-propoxyethyl]propan-1-amine
CID 105008491
N-[1-[3-(difluoromethoxy)phenyl]-2-propan-2-yloxyethyl]propan-1-amine
CID 105013280
1-(3-propan-2-yloxyphenyl)-N-propylpent-4-en-1-amine
CID 104987785
tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium
CID 175214625
N-[1-[3-(difluoromethoxy)phenyl]-2-(furan-3-yl)ethyl]propan-1-amine
CID 105030005
N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine
CID 43200528
N-[1-(3-but-3-en-2-yloxyphenyl)ethyl]propan-1-amine
CID 62389853
1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine
CID 115814812
1-[3-(difluoromethoxy)phenyl]-N-methylpropan-1-amine
CID 114979665
1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine
CID 115815027

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine (CID 115814659) is 1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine is C=CCC(NCCC)c1cccc(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine?
The InChIKey is MCGADCPEVWZIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-3-6-13(17-9-4-2)11-7-5-8-12(10-11)18-14(15)16/h3,5,7-8,10,13-14,17H,1,4,6,9H2,2H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine?
1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine has a molecular weight of 255.31 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine is sourced from PubChem (CID 115814659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).