3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine

C12H18BrNO3S — CID 81195407

IUPAC3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine
SMILESCOc1ccc(CS(=O)(=O)C(C)CCN)cc1Br
InChIInChI=1S/C12H18BrNO3S/c1-9(5-6-14)18(15,16)8-10-3-4-12(17-2)11(13)7-10/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyZMDLPARDQQAFJR-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.11
Rot. Bonds6

About 3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine

3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine (PubChem CID 81195407) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine
PubChem CID81195407
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine
SMILESCOc1ccc(CS(=O)(=O)C(C)CCN)cc1Br
InChIInChI=1S/C12H18BrNO3S/c1-9(5-6-14)18(15,16)8-10-3-4-12(17-2)11(13)7-10/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyZMDLPARDQQAFJR-UHFFFAOYSA-N
XLogP2.11
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile
CID 106794559
3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195040
3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine
CID 81194050
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one
CID 116612395
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline
CID 81184857
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202831
1-(3-bromo-4-methoxyphenyl)-3-ethoxybutan-2-amine
CID 64542009
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide
CID 115154174
2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 81008346

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine (CID 81195407) is 3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine is COc1ccc(CS(=O)(=O)C(C)CCN)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine?
The InChIKey is ZMDLPARDQQAFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-9(5-6-14)18(15,16)8-10-3-4-12(17-2)11(13)7-10/h3-4,7,9H,5-6,8,14H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine?
3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine has a molecular weight of 336.25 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine is sourced from PubChem (CID 81195407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).