1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine

C14H22BrNO4S — CID 60916224

IUPAC1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)c(OCCS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C14H22BrNO4S/c1-4-11(16)7-10-8-12(15)14(13(9-10)19-2)20-5-6-21(3,17)18/h8-9,11H,4-7,16H2,1-3H3
InChIKeyWRRXFTPNAYZXEH-UHFFFAOYSA-N
MW380.30 g/mol
LogP2.16
Rot. Bonds8

About 1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine

1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine (PubChem CID 60916224) has the molecular formula C14H22BrNO4S and a molecular weight of 380.30 g/mol. Its IUPAC name is 1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
PubChem CID60916224
Molecular FormulaC14H22BrNO4S
Molecular Weight380.30 g/mol
Exact Mass379.05
IUPAC Name1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)c(OCCS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C14H22BrNO4S/c1-4-11(16)7-10-8-12(15)14(13(9-10)19-2)20-5-6-21(3,17)18/h8-9,11H,4-7,16H2,1-3H3
InChIKeyWRRXFTPNAYZXEH-UHFFFAOYSA-N
XLogP2.16
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60915943
1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine
CID 54929434
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine
CID 63421511
1-(4-ethoxy-3,5-dimethoxyphenyl)butan-2-amine
CID 60907779
1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 79882804
1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
CID 107740015
1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine
CID 81113782
methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
CID 107740004
1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine
CID 60907286
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine
CID 55028065
1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene
CID 107745698

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine (CID 60916224) is 1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine is CCC(N)Cc1cc(Br)c(OCCS(C)(=O)=O)c(OC)c1.
What is the InChIKey of 1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine?
The InChIKey is WRRXFTPNAYZXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO4S/c1-4-11(16)7-10-8-12(15)14(13(9-10)19-2)20-5-6-21(3,17)18/h8-9,11H,4-7,16H2,1-3H3.
What are the key properties of 1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine?
1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine has a molecular weight of 380.30 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 60916224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).