N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine

C18H22BrNS — CID 63532313

IUPACN-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Sc2ccccc2C)c(Br)c1
InChIInChI=1S/C18H22BrNS/c1-4-11-20-14(3)15-9-10-18(16(19)12-15)21-17-8-6-5-7-13(17)2/h5-10,12,14,20H,4,11H2,1-3H3
InChIKeyZZURNQSNEJZOGW-UHFFFAOYSA-N
MW364.35 g/mol
LogP5.97
Rot. Bonds6

About N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine

N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine (PubChem CID 63532313) has the molecular formula C18H22BrNS and a molecular weight of 364.35 g/mol. Its IUPAC name is N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine
PubChem CID63532313
Molecular FormulaC18H22BrNS
Molecular Weight364.35 g/mol
Exact Mass363.07
IUPAC NameN-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Sc2ccccc2C)c(Br)c1
InChIInChI=1S/C18H22BrNS/c1-4-11-20-14(3)15-9-10-18(16(19)12-15)21-17-8-6-5-7-13(17)2/h5-10,12,14,20H,4,11H2,1-3H3
InChIKeyZZURNQSNEJZOGW-UHFFFAOYSA-N
XLogP5.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63533344
N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine
CID 63533655
N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
CID 63532594
N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 63531992
N-[1-[3-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 62910715
N-[1-[2-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63531998
N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 107750893
2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 113373840
N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 63532769
1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
CID 62912275
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine (CID 63532313) is N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Sc2ccccc2C)c(Br)c1.
What is the InChIKey of N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine?
The InChIKey is ZZURNQSNEJZOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNS/c1-4-11-20-14(3)15-9-10-18(16(19)12-15)21-17-8-6-5-7-13(17)2/h5-10,12,14,20H,4,11H2,1-3H3.
What are the key properties of N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine?
N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine has a molecular weight of 364.35 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine is sourced from PubChem (CID 63532313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).