2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine

C16H26BrNO2S — CID 106729740

IUPAC2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine
SMILESCNCC(CCS(=O)(=O)C(C)(C)C)Cc1cccc(Br)c1
InChIInChI=1S/C16H26BrNO2S/c1-16(2,3)21(19,20)9-8-14(12-18-4)10-13-6-5-7-15(17)11-13/h5-7,11,14,18H,8-10,12H2,1-4H3
InChIKeyWITLVFBWPDVJBZ-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.43
Rot. Bonds7

About 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine

2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine (PubChem CID 106729740) has the molecular formula C16H26BrNO2S and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine
PubChem CID106729740
Molecular FormulaC16H26BrNO2S
Molecular Weight376.36 g/mol
Exact Mass375.09
IUPAC Name2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine
SMILESCNCC(CCS(=O)(=O)C(C)(C)C)Cc1cccc(Br)c1
InChIInChI=1S/C16H26BrNO2S/c1-16(2,3)21(19,20)9-8-14(12-18-4)10-13-6-5-7-15(17)11-13/h5-7,11,14,18H,8-10,12H2,1-4H3
InChIKeyWITLVFBWPDVJBZ-UHFFFAOYSA-N
XLogP3.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 106729730
2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol
CID 106734381
2-[(3-bromophenyl)methyl]-N-methyloctan-1-amine
CID 63522281
2-[(3-bromophenyl)methyl]-3-(4-chlorophenyl)-N-methylpropan-1-amine
CID 63522603
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
CID 106734632
2-[(3-bromophenyl)methyl]-N-tert-butylpentan-1-amine
CID 63496756
2-[(3-bromophenyl)methyl]-3-(3,4-difluorophenyl)-N-methylpropan-1-amine
CID 82925875
4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
CID 106734378
2-[(3-bromophenyl)methyl]-N-ethyl-5-methylsulfonylpentan-1-amine
CID 63196166
2-[(3-bromophenyl)methyl]-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 62515402
2-[(3-bromophenyl)methyl]-3-(5-bromothiophen-2-yl)-N-methylpropan-1-amine
CID 63522640
[4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene
CID 106734484

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine (CID 106729740) is 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine is CNCC(CCS(=O)(=O)C(C)(C)C)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine?
The InChIKey is WITLVFBWPDVJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2S/c1-16(2,3)21(19,20)9-8-14(12-18-4)10-13-6-5-7-15(17)11-13/h5-7,11,14,18H,8-10,12H2,1-4H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine?
2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine has a molecular weight of 376.36 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine is sourced from PubChem (CID 106729740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).