1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine

C9H20BrNO2S — CID 107859068

IUPAC1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine
SMILESCC(C)C(CBr)NCCCS(C)(=O)=O
InChIInChI=1S/C9H20BrNO2S/c1-8(2)9(7-10)11-5-4-6-14(3,12)13/h8-9,11H,4-7H2,1-3H3
InChIKeyOVCIHCLFMHFJTH-UHFFFAOYSA-N
MW286.24 g/mol
LogP1.43
Rot. Bonds7

About 1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine

1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine (PubChem CID 107859068) has the molecular formula C9H20BrNO2S and a molecular weight of 286.24 g/mol. Its IUPAC name is 1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine.

Molecular Properties

Compound Name1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine
PubChem CID107859068
Molecular FormulaC9H20BrNO2S
Molecular Weight286.24 g/mol
Exact Mass285.04
IUPAC Name1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine
SMILESCC(C)C(CBr)NCCCS(C)(=O)=O
InChIInChI=1S/C9H20BrNO2S/c1-8(2)9(7-10)11-5-4-6-14(3,12)13/h8-9,11H,4-7H2,1-3H3
InChIKeyOVCIHCLFMHFJTH-UHFFFAOYSA-N
XLogP1.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-N-(3-methylsulfonylpropyl)propan-2-amine
CID 102869245
1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine
CID 65025907
6-methylsulfonyl-N-propan-2-ylhexan-1-amine
CID 64505621
1-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-3-amine
CID 106353740
ethane;N-(2-methylsulfonylethyl)propan-2-amine
CID 142531419
N-(3-methylsulfonylpropyl)octan-2-amine
CID 61019374
N-[(1S)-1-cyclopentylethyl]-3-methylsulfonylpropan-1-amine
CID 81395595
4-methyl-7-methylsulfonyl-N-propylheptan-3-amine
CID 63562509
1-methylsulfonyl-3-(sulfamoylamino)propane
CID 112686404
5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine
CID 116720556
3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 81410572
1-cyclobutyl-N-(3-methylsulfonylpropyl)propan-2-amine
CID 115716722

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine?
The IUPAC name of 1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine (CID 107859068) is 1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine.
What is the SMILES notation for 1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine?
The canonical SMILES for 1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine is CC(C)C(CBr)NCCCS(C)(=O)=O.
What is the InChIKey of 1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine?
The InChIKey is OVCIHCLFMHFJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrNO2S/c1-8(2)9(7-10)11-5-4-6-14(3,12)13/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine?
1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine has a molecular weight of 286.24 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine is sourced from PubChem (CID 107859068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).