N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine

C18H22BrNS — CID 64666128

IUPACN-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(SCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H22BrNS/c1-3-11-20-14(2)16-5-4-6-18(12-16)21-13-15-7-9-17(19)10-8-15/h4-10,12,14,20H,3,11,13H2,1-2H3
InChIKeyHRVHUNLIXKHHGB-UHFFFAOYSA-N
MW364.35 g/mol
LogP5.80
Rot. Bonds7

About N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine

N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine (PubChem CID 64666128) has the molecular formula C18H22BrNS and a molecular weight of 364.35 g/mol. Its IUPAC name is N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine
PubChem CID64666128
Molecular FormulaC18H22BrNS
Molecular Weight364.35 g/mol
Exact Mass363.07
IUPAC NameN-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(SCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H22BrNS/c1-3-11-20-14(2)16-5-4-6-18(12-16)21-13-15-7-9-17(19)10-8-15/h4-10,12,14,20H,3,11,13H2,1-2H3
InChIKeyHRVHUNLIXKHHGB-UHFFFAOYSA-N
XLogP5.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[3-(2-methylpropylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64664023
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine
CID 64665924
N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
CID 64665512
1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 64666107
N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64667020
N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 43286559
2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol
CID 79355109
N-[1-[3-(2-butoxyethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64663818
N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64664028
N-[1-(3-propylphenyl)ethyl]propan-1-amine
CID 116544021
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine (CID 64666128) is N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine is CCCNC(C)c1cccc(SCc2ccc(Br)cc2)c1.
What is the InChIKey of N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine?
The InChIKey is HRVHUNLIXKHHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNS/c1-3-11-20-14(2)16-5-4-6-18(12-16)21-13-15-7-9-17(19)10-8-15/h4-10,12,14,20H,3,11,13H2,1-2H3.
What are the key properties of N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine?
N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine has a molecular weight of 364.35 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 64666128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).