N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine

C14H20BrNO2 — CID 54949952

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine
SMILESCCC(C)C(C)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H20BrNO2/c1-4-9(2)10(3)16-7-11-5-12(15)14-13(6-11)17-8-18-14/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyTYQPWBKHBGBDCL-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.70
Rot. Bonds5

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine (PubChem CID 54949952) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine
PubChem CID54949952
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine
SMILESCCC(C)C(C)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H20BrNO2/c1-4-9(2)10(3)16-7-11-5-12(15)14-13(6-11)17-8-18-14/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyTYQPWBKHBGBDCL-UHFFFAOYSA-N
XLogP3.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hexan-3-amine
CID 55033069
2-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476848
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine
CID 106225900
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide
CID 43221795
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 30614726
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43222055
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 30613755
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine (CID 54949952) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine is CCC(C)C(C)NCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine?
The InChIKey is TYQPWBKHBGBDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-9(2)10(3)16-7-11-5-12(15)14-13(6-11)17-8-18-14/h5-6,9-10,16H,4,7-8H2,1-3H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine has a molecular weight of 314.22 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine is sourced from PubChem (CID 54949952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).