N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine

C17H17NO3 — CID 99776834

IUPACN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine
SMILESC[C@H](Nc1ccc2c(c1)COC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3/c1-11(12-3-5-16-17(7-12)21-10-20-16)18-15-4-2-13-8-19-9-14(13)6-15/h2-7,11,18H,8-10H2,1H3/t11-/m0/s1
InChIKeyJRUSWOGSKAHSBE-NSHDSACASA-N
MW283.33 g/mol
LogP3.62
Rot. Bonds3

About N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine (PubChem CID 99776834) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine
PubChem CID99776834
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine
SMILESC[C@H](Nc1ccc2c(c1)COC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3/c1-11(12-3-5-16-17(7-12)21-10-20-16)18-15-4-2-13-8-19-9-14(13)6-15/h2-7,11,18H,8-10H2,1H3/t11-/m0/s1
InChIKeyJRUSWOGSKAHSBE-NSHDSACASA-N
XLogP3.62
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
CID 43192277
N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43766228
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
CID 66350380
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
CID 107582600
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline
CID 167822387

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine?
The IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine (CID 99776834) is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine.
What is the SMILES notation for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine?
The canonical SMILES for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine is C[C@H](Nc1ccc2c(c1)COC2)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine?
The InChIKey is JRUSWOGSKAHSBE-NSHDSACASA-N. The full InChI is InChI=1S/C17H17NO3/c1-11(12-3-5-16-17(7-12)21-10-20-16)18-15-4-2-13-8-19-9-14(13)6-15/h2-7,11,18H,8-10H2,1H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine?
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine has a molecular weight of 283.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine is sourced from PubChem (CID 99776834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).