2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine

C13H20BrNO2S — CID 63195597

IUPAC2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine
SMILESCS(=O)(=O)CCCC(CN)Cc1ccccc1Br
InChIInChI=1S/C13H20BrNO2S/c1-18(16,17)8-4-5-11(10-15)9-12-6-2-3-7-13(12)14/h2-3,6-7,11H,4-5,8-10,15H2,1H3
InChIKeyRFEMLEZNOBKCRC-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.39
Rot. Bonds7

About 2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine

2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine (PubChem CID 63195597) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine
PubChem CID63195597
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine
SMILESCS(=O)(=O)CCCC(CN)Cc1ccccc1Br
InChIInChI=1S/C13H20BrNO2S/c1-18(16,17)8-4-5-11(10-15)9-12-6-2-3-7-13(12)14/h2-3,6-7,11H,4-5,8-10,15H2,1H3
InChIKeyRFEMLEZNOBKCRC-UHFFFAOYSA-N
XLogP2.39
TPSA60.16 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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
CID 66039051
5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentan-1-amine
CID 65096858
1-chloro-2-[2-(chloromethyl)-5-methylsulfonylpentyl]benzene
CID 66048378
2-[(2-chlorophenyl)methyl]-5-methylsulfonylpentan-1-ol
CID 66058467
2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine
CID 79227973
2-[(2-chlorophenyl)methyl]-5-methylsulfonyl-N-propan-2-ylpentan-1-amine
CID 63195694
2-[(2-bromophenyl)methyl]-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 62515117
1-(2-bromophenyl)-4-propan-2-ylsulfonylbutan-2-amine
CID 106733914
2-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-bromophenyl)propan-1-amine
CID 65326574
2-[(2-bromophenyl)methyl]-3,3-difluoropropan-1-amine
CID 84729687
2-[(2-bromophenyl)methyl]-3-(2-chloro-3-fluorophenyl)propan-1-amine
CID 115984179
2-[(2-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64773195

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine (CID 63195597) is 2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine is CS(=O)(=O)CCCC(CN)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine?
The InChIKey is RFEMLEZNOBKCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-18(16,17)8-4-5-11(10-15)9-12-6-2-3-7-13(12)14/h2-3,6-7,11H,4-5,8-10,15H2,1H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine?
2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine has a molecular weight of 334.28 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine is sourced from PubChem (CID 63195597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).