N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine

C17H20BrNS — CID 63807646

IUPACN-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(Sc2ccccc2Br)ccc1CNC(C)C
InChIInChI=1S/C17H20BrNS/c1-12(2)19-11-14-8-9-15(10-13(14)3)20-17-7-5-4-6-16(17)18/h4-10,12,19H,11H2,1-3H3
InChIKeyUITUVXJSOIUJIS-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.41
Rot. Bonds5

About N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine

N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine (PubChem CID 63807646) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
PubChem CID63807646
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC NameN-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(Sc2ccccc2Br)ccc1CNC(C)C
InChIInChI=1S/C17H20BrNS/c1-12(2)19-11-14-8-9-15(10-13(14)3)20-17-7-5-4-6-16(17)18/h4-10,12,19H,11H2,1-3H3
InChIKeyUITUVXJSOIUJIS-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63806775
N-[[2-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809195
N-[[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 63806520
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
N-[[2-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 55238882
N-[[2-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 63814939
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine
CID 63812975
N-[(2-bromophenyl)methyl]propan-2-amine chloride
CID 19629100
N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine
CID 81160503
N-[[4-(2-bromophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63808350
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63805114
(1S)-1-(2-bromophenyl)-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 81384034

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine (CID 63807646) is N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine is Cc1cc(Sc2ccccc2Br)ccc1CNC(C)C.
What is the InChIKey of N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine?
The InChIKey is UITUVXJSOIUJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-12(2)19-11-14-8-9-15(10-13(14)3)20-17-7-5-4-6-16(17)18/h4-10,12,19H,11H2,1-3H3.
What are the key properties of N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine?
N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine has a molecular weight of 350.33 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 63807646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).