N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine

C17H26BrNO2 — CID 65158549

IUPACN-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(Br)ccc1OCCC1CCCO1
InChIInChI=1S/C17H26BrNO2/c1-17(2,3)19-12-13-11-14(18)6-7-16(13)21-10-8-15-5-4-9-20-15/h6-7,11,15,19H,4-5,8-10,12H2,1-3H3
InChIKeyCBWVGMTUKGPRCN-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.29
Rot. Bonds6

About N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine

N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 65158549) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID65158549
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC NameN-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(Br)ccc1OCCC1CCCO1
InChIInChI=1S/C17H26BrNO2/c1-17(2,3)19-12-13-11-14(18)6-7-16(13)21-10-8-15-5-4-9-20-15/h6-7,11,15,19H,4-5,8-10,12H2,1-3H3
InChIKeyCBWVGMTUKGPRCN-UHFFFAOYSA-N
XLogP4.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine
CID 65158825
N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29224673
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63058191
N-[[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 65158505
N-[[5-bromo-2-(3-ethoxypropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 65176131
2-[2-(2-bromo-4-methylphenoxy)ethyl]oxolane
CID 65161378
4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159009
2-[2-(4-bromophenoxy)ethyl]oxolane
CID 65161274
6-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
CID 107702576
1-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]-N-methylmethanamine
CID 65158967
[5-methoxy-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65163081

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine (CID 65158549) is N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cc(Br)ccc1OCCC1CCCO1.
What is the InChIKey of N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is CBWVGMTUKGPRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-17(2,3)19-12-13-11-14(18)6-7-16(13)21-10-8-15-5-4-9-20-15/h6-7,11,15,19H,4-5,8-10,12H2,1-3H3.
What are the key properties of N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine?
N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 356.30 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 65158549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).