N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine

C11H14BrNO2 — CID 68690964

IUPACN-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine
SMILESCN(CCCBr)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H14BrNO2/c1-13(6-2-5-12)9-3-4-10-11(7-9)15-8-14-10/h3-4,7H,2,5-6,8H2,1H3
InChIKeyBHUSSMGGEJPFCV-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.64
Rot. Bonds4

About N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine

N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine (PubChem CID 68690964) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine
PubChem CID68690964
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC NameN-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine
SMILESCN(CCCBr)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H14BrNO2/c1-13(6-2-5-12)9-3-4-10-11(7-9)15-8-14-10/h3-4,7H,2,5-6,8H2,1H3
InChIKeyBHUSSMGGEJPFCV-UHFFFAOYSA-N
XLogP2.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol
CID 82112129
N'-(1,3-benzodioxol-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 82492500
N-methyl-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxol-5-amine
CID 121230567
N-methyl-N-(6-piperidin-1-ylhexyl)-1,3-benzodioxol-5-amine
CID 110452723
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine
CID 115205692
N-(1,3-benzodioxol-5-yl)-N-methylformamide
CID 10261671
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine
CID 115203053
3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 99588923
N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 83822866
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylacetamide
CID 115167015
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-methylacetamide
CID 69228367

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine (CID 68690964) is N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine is CN(CCCBr)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine?
The InChIKey is BHUSSMGGEJPFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-13(6-2-5-12)9-3-4-10-11(7-9)15-8-14-10/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine?
N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine has a molecular weight of 272.14 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 68690964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).