N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine

C16H15NO3 — CID 43732597

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
SMILESc1cc(CNc2ccc3c(c2)CCO3)c2c(c1)OCO2
InChIInChI=1S/C16H15NO3/c1-2-12(16-15(3-1)19-10-20-16)9-17-13-4-5-14-11(8-13)6-7-18-14/h1-5,8,17H,6-7,9-10H2
InChIKeyCZUAEDOPBOVKGV-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.96
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine

N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 43732597) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
PubChem CID43732597
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
SMILESc1cc(CNc2ccc3c(c2)CCO3)c2c(c1)OCO2
InChIInChI=1S/C16H15NO3/c1-2-12(16-15(3-1)19-10-20-16)9-17-13-4-5-14-11(8-13)6-7-18-14/h1-5,8,17H,6-7,9-10H2
InChIKeyCZUAEDOPBOVKGV-UHFFFAOYSA-N
XLogP2.96
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732600
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732713
N-(1,3-benzodioxol-4-ylmethyl)naphthalen-2-amine
CID 43680230
N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
CID 43583834
N-[(3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43426553
N-[(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 115762404
[3-(1,3-benzodioxol-4-ylmethylamino)phenyl]methanol
CID 43714991
N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43426557
N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 104854209
N-(pyridin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732659
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine
CID 106194181
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline
CID 43583469

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine (CID 43732597) is N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine is c1cc(CNc2ccc3c(c2)CCO3)c2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is CZUAEDOPBOVKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-2-12(16-15(3-1)19-10-20-16)9-17-13-4-5-14-11(8-13)6-7-18-14/h1-5,8,17H,6-7,9-10H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine?
N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 269.30 g/mol, XLogP of 2.96, 3 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)-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 43732597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).