1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine

C13H20BrNO2S — CID 63191987

IUPAC1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine
SMILESCNC(CCCS(C)(=O)=O)Cc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2S/c1-15-13(7-4-8-18(2,16)17)10-11-5-3-6-12(14)9-11/h3,5-6,9,13,15H,4,7-8,10H2,1-2H3
InChIKeyMLHJGZVBWYPWQH-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.40
Rot. Bonds7

About 1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine

1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine (PubChem CID 63191987) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine
PubChem CID63191987
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine
SMILESCNC(CCCS(C)(=O)=O)Cc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2S/c1-15-13(7-4-8-18(2,16)17)10-11-5-3-6-12(14)9-11/h3,5-6,9,13,15H,4,7-8,10H2,1-2H3
InChIKeyMLHJGZVBWYPWQH-UHFFFAOYSA-N
XLogP2.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl]-N-ethyl-5-methylsulfonylpentan-1-amine
CID 63196166
1-(3,4-dimethoxyphenyl)-N-methyl-5-methylsulfonylpentan-2-amine
CID 63192132
N-methyl-5-methylsulfonyl-1-pyridin-4-ylpentan-2-amine
CID 63192370
N-ethyl-1-(3-fluorophenyl)-5-methylsulfonylpentan-2-amine
CID 63192315
1-(3-bromophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine
CID 63528467
1-(3-bromophenyl)-N-methylpent-4-yn-2-amine
CID 62234429
1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65131430
1-(2,4-dibromophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114019233
1-(3-bromophenyl)-N-methylhex-4-yn-2-amine
CID 62310795
N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide
CID 119407481
1-(3-bromophenyl)-3-(3-bromothiophen-2-yl)-N-methylpropan-2-amine
CID 55095600
2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide
CID 119956822

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine (CID 63191987) is 1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine is CNC(CCCS(C)(=O)=O)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine?
The InChIKey is MLHJGZVBWYPWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-15-13(7-4-8-18(2,16)17)10-11-5-3-6-12(14)9-11/h3,5-6,9,13,15H,4,7-8,10H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine?
1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine has a molecular weight of 334.28 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-methyl-5-methylsulfonylpentan-2-amine is sourced from PubChem (CID 63191987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).