1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine

C16H24BrNO2 — CID 116523117

IUPAC1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OCC2CCC(C)(C)O2)c(Br)c1
InChIInChI=1S/C16H24BrNO2/c1-11(18)8-12-4-5-15(14(17)9-12)19-10-13-6-7-16(2,3)20-13/h4-5,9,11,13H,6-8,10,18H2,1-3H3
InChIKeySNYHJPAZKYHMFO-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.68
Rot. Bonds5

About 1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine

1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine (PubChem CID 116523117) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine
PubChem CID116523117
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OCC2CCC(C)(C)O2)c(Br)c1
InChIInChI=1S/C16H24BrNO2/c1-11(18)8-12-4-5-15(14(17)9-12)19-10-13-6-7-16(2,3)20-13/h4-5,9,11,13H,6-8,10,18H2,1-3H3
InChIKeySNYHJPAZKYHMFO-UHFFFAOYSA-N
XLogP3.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-methoxyphenyl]propan-2-amine
CID 116523105
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009
1-[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methoxyphenyl]propan-2-amine
CID 116523092
5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522372
1-[5-chloro-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 116520800
(1R)-1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxyphenyl]ethanamine
CID 104889481
1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine
CID 116520806
2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methylaniline
CID 116520626
5-[[5-(chloromethyl)-2-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522351
5-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-2,2-dimethyloxolane
CID 102714672
1-[3-bromo-4-(2-fluoroethoxy)phenyl]propan-2-amine
CID 80696097
5-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522388

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine?
The IUPAC name of 1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine (CID 116523117) is 1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine?
The canonical SMILES for 1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine is CC(N)Cc1ccc(OCC2CCC(C)(C)O2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine?
The InChIKey is SNYHJPAZKYHMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-11(18)8-12-4-5-15(14(17)9-12)19-10-13-6-7-16(2,3)20-13/h4-5,9,11,13H,6-8,10,18H2,1-3H3.
What are the key properties of 1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine?
1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine has a molecular weight of 342.28 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-2-amine is sourced from PubChem (CID 116523117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).