N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine

C18H22BrNS — CID 66349679

IUPACN-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(SCc2cccc(Br)c2)c1
InChIInChI=1S/C18H22BrNS/c1-18(2,3)20-12-14-6-5-9-17(11-14)21-13-15-7-4-8-16(19)10-15/h4-11,20H,12-13H2,1-3H3
InChIKeyVUIIWEOHQHGJIE-UHFFFAOYSA-N
MW364.35 g/mol
LogP5.63
Rot. Bonds5

About N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine

N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 66349679) has the molecular formula C18H22BrNS and a molecular weight of 364.35 g/mol. Its IUPAC name is N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID66349679
Molecular FormulaC18H22BrNS
Molecular Weight364.35 g/mol
Exact Mass363.07
IUPAC NameN-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(SCc2cccc(Br)c2)c1
InChIInChI=1S/C18H22BrNS/c1-18(2,3)20-12-14-6-5-9-17(11-14)21-13-15-7-4-8-16(19)10-15/h4-11,20H,12-13H2,1-3H3
InChIKeyVUIIWEOHQHGJIE-UHFFFAOYSA-N
XLogP5.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 104811507
2-methyl-N-[[3-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349089
2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66347148
N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 80694834
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136
N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347926
2-methyl-N-[[3-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346944
2-methyl-N-[[3-[(3-methyl-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 115982471
2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346953
2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
CID 66349477
4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66349283
2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine
CID 113374664

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine (CID 66349679) is N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cccc(SCc2cccc(Br)c2)c1.
What is the InChIKey of N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is VUIIWEOHQHGJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNS/c1-18(2,3)20-12-14-6-5-9-17(11-14)21-13-15-7-4-8-16(19)10-15/h4-11,20H,12-13H2,1-3H3.
What are the key properties of N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 364.35 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66349679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).