N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine

C15H24BrNO3S — CID 63190499

IUPACN-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(OCCCS(C)(=O)=O)c(Br)c1
InChIInChI=1S/C15H24BrNO3S/c1-15(2,3)17-11-12-6-7-14(13(16)10-12)20-8-5-9-21(4,18)19/h6-7,10,17H,5,8-9,11H2,1-4H3
InChIKeyKOZCKJSVOYEPMJ-UHFFFAOYSA-N
MW378.33 g/mol
LogP3.15
Rot. Bonds7

About N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63190499) has the molecular formula C15H24BrNO3S and a molecular weight of 378.33 g/mol. Its IUPAC name is N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63190499
Molecular FormulaC15H24BrNO3S
Molecular Weight378.33 g/mol
Exact Mass377.07
IUPAC NameN-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(OCCCS(C)(=O)=O)c(Br)c1
InChIInChI=1S/C15H24BrNO3S/c1-15(2,3)17-11-12-6-7-14(13(16)10-12)20-8-5-9-21(4,18)19/h6-7,10,17H,5,8-9,11H2,1-4H3
InChIKeyKOZCKJSVOYEPMJ-UHFFFAOYSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 114524795
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539
3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide
CID 63063890
N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 64552489
N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 63045692
2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene
CID 63051476
1-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63061654
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile
CID 55146051
N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114319785
N-[[3-bromo-4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55146050
N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63062502
N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106722196

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 63190499) is N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(OCCCS(C)(=O)=O)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is KOZCKJSVOYEPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3S/c1-15(2,3)17-11-12-6-7-14(13(16)10-12)20-8-5-9-21(4,18)19/h6-7,10,17H,5,8-9,11H2,1-4H3.
What are the key properties of N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 378.33 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63190499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).