N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine

C16H23Br2NO2 — CID 107743716

IUPACN-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(Br)c(OCC2CCOC2)c(Br)c1
InChIInChI=1S/C16H23Br2NO2/c1-16(2,3)19-8-12-6-13(17)15(14(18)7-12)21-10-11-4-5-20-9-11/h6-7,11,19H,4-5,8-10H2,1-3H3
InChIKeyRHHSGCVXLNDPKG-UHFFFAOYSA-N
MW421.17 g/mol
LogP4.51
Rot. Bonds5

About N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 107743716) has the molecular formula C16H23Br2NO2 and a molecular weight of 421.17 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID107743716
Molecular FormulaC16H23Br2NO2
Molecular Weight421.17 g/mol
Exact Mass419.01
IUPAC NameN-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(Br)c(OCC2CCOC2)c(Br)c1
InChIInChI=1S/C16H23Br2NO2/c1-16(2,3)19-8-12-6-13(17)15(14(18)7-12)21-10-11-4-5-20-9-11/h6-7,11,19H,4-5,8-10H2,1-3H3
InChIKeyRHHSGCVXLNDPKG-UHFFFAOYSA-N
XLogP4.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.17
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine
CID 107739535
N-[[3,5-dibromo-4-(oxan-4-ylmethoxy)phenyl]methyl]ethanamine
CID 107742249
N-[[3-bromo-4-(cyclopropylmethoxy)-5-ethoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062834
[3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 61312054
N-[[5-chloro-2-(oxolan-3-ylmethoxy)-4-pyridinyl]methyl]-2-methylpropan-2-amine
CID 114928546
N-[[3-methoxy-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63056604
3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane
CID 112621394
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 61390168
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743616
N-[[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
CID 63045859
N-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062164

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 107743716) is N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cc(Br)c(OCC2CCOC2)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is RHHSGCVXLNDPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO2/c1-16(2,3)19-8-12-6-13(17)15(14(18)7-12)21-10-11-4-5-20-9-11/h6-7,11,19H,4-5,8-10H2,1-3H3.
What are the key properties of N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 421.17 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107743716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).