N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride

C16H24BrClN2O2 — CID 119921716

IUPACN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
SMILESCCCN(Cc1cc2c(cc1Br)OCCO2)C1CCNC1.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/c1-2-5-19(13-3-4-18-10-13)11-12-8-15-16(9-14(12)17)21-7-6-20-15;/h8-9,13,18H,2-7,10-11H2,1H3;1H
InChIKeyMQBFBVNHCRLGRA-UHFFFAOYSA-N
MW391.74 g/mol
LogP3.22
Rot. Bonds5

About N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride

N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride (PubChem CID 119921716) has the molecular formula C16H24BrClN2O2 and a molecular weight of 391.74 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
PubChem CID119921716
Molecular FormulaC16H24BrClN2O2
Molecular Weight391.74 g/mol
Exact Mass390.07
IUPAC NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
SMILESCCCN(Cc1cc2c(cc1Br)OCCO2)C1CCNC1.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/c1-2-5-19(13-3-4-18-10-13)11-12-8-15-16(9-14(12)17)21-7-6-20-15;/h8-9,13,18H,2-7,10-11H2,1H3;1H
InChIKeyMQBFBVNHCRLGRA-UHFFFAOYSA-N
XLogP3.22
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride 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-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119913450
N-[(3,4-dibromophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 113499913
N-[(4-bromo-2,5-dimethoxyphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63304716
N-[(5-bromo-2-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300946
N-[(4-bromo-3-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 81436109
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-N-propylpyrrolidin-3-amine
CID 102841648
N-[(2-bromo-5-fluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
CID 119933025
N-[(2-bromo-5-fluorophenyl)methyl]-N-propylpiperidin-3-amine
CID 63636123
N-[(2,4-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921538
N-[(2-bromo-4-fluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
CID 119932804
N-[(2-ethylphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300786
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 106264854

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride (CID 119921716) is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride is CCCN(Cc1cc2c(cc1Br)OCCO2)C1CCNC1.Cl.
What is the InChIKey of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride?
The InChIKey is MQBFBVNHCRLGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2.ClH/c1-2-5-19(13-3-4-18-10-13)11-12-8-15-16(9-14(12)17)21-7-6-20-15;/h8-9,13,18H,2-7,10-11H2,1H3;1H.
What are the key properties of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride?
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride has a molecular weight of 391.74 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119921716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).