N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine

C16H26BrNS — CID 107750893

IUPACN-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SCCC(C)C)c(Br)c1
InChIInChI=1S/C16H26BrNS/c1-5-9-18-13(4)14-6-7-16(15(17)11-14)19-10-8-12(2)3/h6-7,11-13,18H,5,8-10H2,1-4H3
InChIKeyUQEIPYKIWGDEBE-UHFFFAOYSA-N
MW344.36 g/mol
LogP5.65
Rot. Bonds8

About N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine

N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine (PubChem CID 107750893) has the molecular formula C16H26BrNS and a molecular weight of 344.36 g/mol. Its IUPAC name is N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
PubChem CID107750893
Molecular FormulaC16H26BrNS
Molecular Weight344.36 g/mol
Exact Mass343.10
IUPAC NameN-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SCCC(C)C)c(Br)c1
InChIInChI=1S/C16H26BrNS/c1-5-9-18-13(4)14-6-7-16(15(17)11-14)19-10-8-12(2)3/h6-7,11-13,18H,5,8-10H2,1-4H3
InChIKeyUQEIPYKIWGDEBE-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine (CID 107750893) is N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(SCCC(C)C)c(Br)c1.
What is the InChIKey of N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine?
The InChIKey is UQEIPYKIWGDEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNS/c1-5-9-18-13(4)14-6-7-16(15(17)11-14)19-10-8-12(2)3/h6-7,11-13,18H,5,8-10H2,1-4H3.
What are the key properties of N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine?
N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine has a molecular weight of 344.36 g/mol, XLogP of 5.65, 8 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-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 107750893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).