N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine

C12H9BrClNO3 — CID 113344577

IUPACN-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1occc1Br)OCO2
InChIInChI=1S/C12H9BrClNO3/c13-7-1-2-16-12(7)5-15-9-4-11-10(3-8(9)14)17-6-18-11/h1-4,15H,5-6H2
InChIKeyCUBBFKJTLNINHS-UHFFFAOYSA-N
MW330.57 g/mol
LogP4.04
Rot. Bonds3

About N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine

N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine (PubChem CID 113344577) has the molecular formula C12H9BrClNO3 and a molecular weight of 330.57 g/mol. Its IUPAC name is N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
PubChem CID113344577
Molecular FormulaC12H9BrClNO3
Molecular Weight330.57 g/mol
Exact Mass328.95
IUPAC NameN-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1occc1Br)OCO2
InChIInChI=1S/C12H9BrClNO3/c13-7-1-2-16-12(7)5-15-9-4-11-10(3-8(9)14)17-6-18-11/h1-4,15H,5-6H2
InChIKeyCUBBFKJTLNINHS-UHFFFAOYSA-N
XLogP4.04
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 54.04
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-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 102832259
N-[(3-bromofuran-2-yl)methyl]-2-chloro-4-(trifluoromethyl)aniline
CID 106885189
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685814
N-[(3-bromofuran-2-yl)methyl]-2,5-dimethylaniline
CID 103818073
6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 79969403
4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
CID 43685816
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 62329070
N-[3-[(3-bromofuran-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide
CID 106885182
2-bromo-N-[(3-bromofuran-2-yl)methyl]aniline
CID 103880716

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine (CID 113344577) is N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine is Clc1cc2c(cc1NCc1occc1Br)OCO2.
What is the InChIKey of N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine?
The InChIKey is CUBBFKJTLNINHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO3/c13-7-1-2-16-12(7)5-15-9-4-11-10(3-8(9)14)17-6-18-11/h1-4,15H,5-6H2.
What are the key properties of N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine?
N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine has a molecular weight of 330.57 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 113344577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).