N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine

C15H20BrNO2 — CID 115652898

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine
SMILESCC1CCC(NCc2cc(Br)c3c(c2)OCCO3)C1
InChIInChI=1S/C15H20BrNO2/c1-10-2-3-12(6-10)17-9-11-7-13(16)15-14(8-11)18-4-5-19-15/h7-8,10,12,17H,2-6,9H2,1H3
InChIKeyYWZBFVDCPBFWOP-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.50
Rot. Bonds3

About N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine (PubChem CID 115652898) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine
PubChem CID115652898
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine
SMILESCC1CCC(NCc2cc(Br)c3c(c2)OCCO3)C1
InChIInChI=1S/C15H20BrNO2/c1-10-2-3-12(6-10)17-9-11-7-13(16)15-14(8-11)18-4-5-19-15/h7-8,10,12,17H,2-6,9H2,1H3
InChIKeyYWZBFVDCPBFWOP-UHFFFAOYSA-N
XLogP3.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylcyclohexan-1-amine
CID 64743162
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine
CID 104587817
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501654
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylcyclopentan-1-amine
CID 63278131
2,6-dibromo-4-[[(3-methylcyclopentyl)amino]methyl]phenol
CID 107741117
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine
CID 61210655
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylcyclohexan-1-amine
CID 28615139
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43143928
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclopentan-1-amine
CID 64501434

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine (CID 115652898) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine is CC1CCC(NCc2cc(Br)c3c(c2)OCCO3)C1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine?
The InChIKey is YWZBFVDCPBFWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-2-3-12(6-10)17-9-11-7-13(16)15-14(8-11)18-4-5-19-15/h7-8,10,12,17H,2-6,9H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine has a molecular weight of 326.23 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine is sourced from PubChem (CID 115652898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).