N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine

C16H25BrN2O — CID 82968688

IUPACN-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine
SMILESCCCNC(C)c1cc(Br)ccc1N(C)C1CCOC1
InChIInChI=1S/C16H25BrN2O/c1-4-8-18-12(2)15-10-13(17)5-6-16(15)19(3)14-7-9-20-11-14/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3
InChIKeyNJPACHNIYFVHOA-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.73
Rot. Bonds6

About N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine

N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine (PubChem CID 82968688) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine.

Molecular Properties

Compound NameN-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine
PubChem CID82968688
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC NameN-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine
SMILESCCCNC(C)c1cc(Br)ccc1N(C)C1CCOC1
InChIInChI=1S/C16H25BrN2O/c1-4-8-18-12(2)15-10-13(17)5-6-16(15)19(3)14-7-9-20-11-14/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3
InChIKeyNJPACHNIYFVHOA-UHFFFAOYSA-N
XLogP3.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine?
The IUPAC name of N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine (CID 82968688) is N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine.
What is the SMILES notation for N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine?
The canonical SMILES for N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine is CCCNC(C)c1cc(Br)ccc1N(C)C1CCOC1.
What is the InChIKey of N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine?
The InChIKey is NJPACHNIYFVHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-4-8-18-12(2)15-10-13(17)5-6-16(15)19(3)14-7-9-20-11-14/h5-6,10,12,14,18H,4,7-9,11H2,1-3H3.
What are the key properties of N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine?
N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine has a molecular weight of 341.29 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N-methyloxolan-3-amine is sourced from PubChem (CID 82968688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).