N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine

C13H13NO3 — CID 60980403

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine
SMILESc1cc(CNCc2ccoc2)c2c(c1)OCO2
InChIInChI=1S/C13H13NO3/c1-2-11(13-12(3-1)16-9-17-13)7-14-6-10-4-5-15-8-10/h1-5,8,14H,6-7,9H2
InChIKeyBGTBITZPYXRVAE-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.30
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine (PubChem CID 60980403) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine
PubChem CID60980403
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine
SMILESc1cc(CNCc2ccoc2)c2c(c1)OCO2
InChIInChI=1S/C13H13NO3/c1-2-11(13-12(3-1)16-9-17-13)7-14-6-10-4-5-15-8-10/h1-5,8,14H,6-7,9H2
InChIKeyBGTBITZPYXRVAE-UHFFFAOYSA-N
XLogP2.30
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine
CID 113224545
N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrol-3-yl)methanamine
CID 66416151
1-(1,3-benzodioxol-4-yl)-N-(furan-2-ylmethyl)methanamine
CID 43583250
6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol
CID 113229742
1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 54897096
1-(furan-3-yl)-N-(furan-3-ylmethyl)methanamine
CID 115607346
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-methoxy-4-pyridinyl)methanamine
CID 60776828
2-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]pyrazol-1-yl]ethanol
CID 64830371
1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine
CID 115556709
1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine
CID 61210593
4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol
CID 115603263

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine (CID 60980403) is N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine is c1cc(CNCc2ccoc2)c2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine?
The InChIKey is BGTBITZPYXRVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-11(13-12(3-1)16-9-17-13)7-14-6-10-4-5-15-8-10/h1-5,8,14H,6-7,9H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine has a molecular weight of 231.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine is sourced from PubChem (CID 60980403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).