N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine

C14H18BrNO2 — CID 61365576

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine
SMILESCC1(NCc2cc3c(cc2Br)OCO3)CCCC1
InChIInChI=1S/C14H18BrNO2/c1-14(4-2-3-5-14)16-8-10-6-12-13(7-11(10)15)18-9-17-12/h6-7,16H,2-5,8-9H2,1H3
InChIKeyCKSVEKSGFKTMQX-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.60
Rot. Bonds3

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine (PubChem CID 61365576) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine
PubChem CID61365576
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine
SMILESCC1(NCc2cc3c(cc2Br)OCO3)CCCC1
InChIInChI=1S/C14H18BrNO2/c1-14(4-2-3-5-14)16-8-10-6-12-13(7-11(10)15)18-9-17-12/h6-7,16H,2-5,8-9H2,1H3
InChIKeyCKSVEKSGFKTMQX-UHFFFAOYSA-N
XLogP3.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine (CID 61365576) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine is CC1(NCc2cc3c(cc2Br)OCO3)CCCC1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine?
The InChIKey is CKSVEKSGFKTMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(4-2-3-5-14)16-8-10-6-12-13(7-11(10)15)18-9-17-12/h6-7,16H,2-5,8-9H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine has a molecular weight of 312.21 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine is sourced from PubChem (CID 61365576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).