N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine

C16H16FNO2 — CID 43196975

IUPACN-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
SMILESCCC(Nc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO2/c1-2-14(11-3-5-12(17)6-4-11)18-13-7-8-15-16(9-13)20-10-19-15/h3-9,14,18H,2,10H2,1H3
InChIKeyXNUNFWKMOREMAF-UHFFFAOYSA-N
MW273.31 g/mol
LogP4.12
Rot. Bonds4

About N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine

N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine (PubChem CID 43196975) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
PubChem CID43196975
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC NameN-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
SMILESCCC(Nc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO2/c1-2-14(11-3-5-12(17)6-4-11)18-13-7-8-15-16(9-13)20-10-19-15/h3-9,14,18H,2,10H2,1H3
InChIKeyXNUNFWKMOREMAF-UHFFFAOYSA-N
XLogP4.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43766247
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193633
N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43096244
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
3-chloro-N-[1-(4-fluorophenyl)propyl]-4-methylaniline
CID 43104292
N-[1-(4-bromophenyl)propyl]-4-fluoroaniline
CID 43097882
3-bromo-N-[1-(4-fluorophenyl)propyl]aniline
CID 43098307
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
N-(2-methylbutyl)-1,3-benzodioxol-5-amine
CID 43201672
2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid
CID 60992329
6-bromo-N-[1-(4-fluorophenyl)propyl]pyridin-3-amine
CID 114051614
N-[1-(4-fluorophenyl)propyl]-3-(trifluoromethyl)aniline
CID 43095598

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine (CID 43196975) is N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine is CCC(Nc1ccc2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine?
The InChIKey is XNUNFWKMOREMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-2-14(11-3-5-12(17)6-4-11)18-13-7-8-15-16(9-13)20-10-19-15/h3-9,14,18H,2,10H2,1H3.
What are the key properties of N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine?
N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine has a molecular weight of 273.31 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43196975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).