N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine

C16H24BrNO2 — CID 65158931

IUPACN-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(Br)c1OCCC1CCCO1
InChIInChI=1S/C16H24BrNO2/c1-12(2)18-11-13-5-3-7-15(17)16(13)20-10-8-14-6-4-9-19-14/h3,5,7,12,14,18H,4,6,8-11H2,1-2H3
InChIKeyNCHMBUIMAZDKSZ-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.89
Rot. Bonds7

About N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine

N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine (PubChem CID 65158931) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
PubChem CID65158931
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(Br)c1OCCC1CCCO1
InChIInChI=1S/C16H24BrNO2/c1-12(2)18-11-13-5-3-7-15(17)16(13)20-10-8-14-6-4-9-19-14/h3,5,7,12,14,18H,4,6,8-11H2,1-2H3
InChIKeyNCHMBUIMAZDKSZ-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162888
3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 81499922
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 61390427
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81105855
N-[[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 65158505
N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
CID 61390366
N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 115953760
6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702494
N-[[3-ethoxy-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 65158829
N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 61483984
2-[[3-bromo-2-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]oxirane
CID 59869434
N-[[3-bromo-2-(oxan-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058877

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine (CID 65158931) is N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(Br)c1OCCC1CCCO1.
What is the InChIKey of N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine?
The InChIKey is NCHMBUIMAZDKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-12(2)18-11-13-5-3-7-15(17)16(13)20-10-8-14-6-4-9-19-14/h3,5,7,12,14,18H,4,6,8-11H2,1-2H3.
What are the key properties of N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine?
N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine has a molecular weight of 342.28 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 65158931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).