N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine

C13H18BrNO2 — CID 115262635

IUPACN-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine
SMILESCc1cc2c(cc1C(C)(C)CNCBr)OCO2
InChIInChI=1S/C13H18BrNO2/c1-9-4-11-12(17-8-16-11)5-10(9)13(2,3)6-15-7-14/h4-5,15H,6-8H2,1-3H3
InChIKeyJQPDLWDEKCSTQH-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.94
Rot. Bonds4

About N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine

N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine (PubChem CID 115262635) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine
PubChem CID115262635
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine
SMILESCc1cc2c(cc1C(C)(C)CNCBr)OCO2
InChIInChI=1S/C13H18BrNO2/c1-9-4-11-12(17-8-16-11)5-10(9)13(2,3)6-15-7-14/h4-5,15H,6-8H2,1-3H3
InChIKeyJQPDLWDEKCSTQH-UHFFFAOYSA-N
XLogP2.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(bromomethyl)-2-methyl-2-(2,4,5-trimethylphenyl)propan-1-amine
CID 115262574
N-(bromomethyl)-2-(2,5-dimethylphenyl)-2-methylpropan-1-amine
CID 115262506
N-(bromomethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine
CID 115262540
N-(bromomethyl)-2-methyl-2-(2,4,6-trimethylphenyl)propan-1-amine
CID 115262537
N-(bromomethyl)-2-methyl-2-(2-methylphenyl)propan-1-amine
CID 115262622
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol
CID 116861636
5-(1,1-difluoropropyl)-6-methyl-1,3-benzodioxole
CID 116841335
N-ethyl-N'-[2-methyl-2-(2,4,5-trimethylphenyl)propyl]ethane-1,2-diamine
CID 115206175
1-(methylamino)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 82476704
N'-[2-methyl-2-(2,4,5-trimethylphenyl)propyl]methanediamine
CID 115226401
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 116855601

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine?
The IUPAC name of N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine (CID 115262635) is N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine.
What is the SMILES notation for N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine?
The canonical SMILES for N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine is Cc1cc2c(cc1C(C)(C)CNCBr)OCO2.
What is the InChIKey of N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine?
The InChIKey is JQPDLWDEKCSTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9-4-11-12(17-8-16-11)5-10(9)13(2,3)6-15-7-14/h4-5,15H,6-8H2,1-3H3.
What are the key properties of N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine?
N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine has a molecular weight of 300.20 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-2-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine is sourced from PubChem (CID 115262635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).