N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine

C14H22BrNS — CID 114062029

IUPACN-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
SMILESCCCSc1ccc(Br)cc1CNC(C)(C)C
InChIInChI=1S/C14H22BrNS/c1-5-8-17-13-7-6-12(15)9-11(13)10-16-14(2,3)4/h6-7,9,16H,5,8,10H2,1-4H3
InChIKeyYSDIAMUWFYCJKZ-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.84
Rot. Bonds5

About N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine

N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 114062029) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
PubChem CID114062029
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC NameN-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
SMILESCCCSc1ccc(Br)cc1CNC(C)(C)C
InChIInChI=1S/C14H22BrNS/c1-5-8-17-13-7-6-12(15)9-11(13)10-16-14(2,3)4/h6-7,9,16H,5,8,10H2,1-4H3
InChIKeyYSDIAMUWFYCJKZ-UHFFFAOYSA-N
XLogP4.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 55240564
N-[(3-fluoro-4-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 63806767
N-[[4-bromo-2-(4-bromophenyl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
CID 63807631
5-bromo-2-[(tert-butylamino)methyl]-N-propan-2-yl-N-propylaniline
CID 63550583
N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 63805350
N-[[5-bromo-2-(3-ethoxypropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 65176131
2-methyl-N-[(4-propylsulfanylphenyl)methyl]propan-2-amine
CID 63804855
(5-bromo-2-ethylsulfanylphenyl)methylcarbamic acid
CID 122552875
N-[(4-bromo-2-pyridin-2-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 63806322
N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 81160386
2-[4-bromo-2-[(tert-butylamino)methyl]-N-methylanilino]ethanol
CID 114061761
N-[[2-(4-bromophenyl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
CID 63809395

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine (CID 114062029) is N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine is CCCSc1ccc(Br)cc1CNC(C)(C)C.
What is the InChIKey of N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is YSDIAMUWFYCJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-5-8-17-13-7-6-12(15)9-11(13)10-16-14(2,3)4/h6-7,9,16H,5,8,10H2,1-4H3.
What are the key properties of N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine?
N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 316.31 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 114062029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).