N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine

C16H26BrNS — CID 107750763

IUPACN-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1SC(C)C(C)C
InChIInChI=1S/C16H26BrNS/c1-6-9-18-12(4)15-10-14(17)7-8-16(15)19-13(5)11(2)3/h7-8,10-13,18H,6,9H2,1-5H3
InChIKeyGTZOXRJYTRXHQU-UHFFFAOYSA-N
MW344.36 g/mol
LogP5.65
Rot. Bonds7

About N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine

N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine (PubChem CID 107750763) has the molecular formula C16H26BrNS and a molecular weight of 344.36 g/mol. Its IUPAC name is N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine
PubChem CID107750763
Molecular FormulaC16H26BrNS
Molecular Weight344.36 g/mol
Exact Mass343.10
IUPAC NameN-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1SC(C)C(C)C
InChIInChI=1S/C16H26BrNS/c1-6-9-18-12(4)15-10-14(17)7-8-16(15)19-13(5)11(2)3/h7-8,10-13,18H,6,9H2,1-5H3
InChIKeyGTZOXRJYTRXHQU-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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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Related Compounds

N-[1-[5-bromo-2-(3-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 82956925
N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82970060
3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 82970081
N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 82976192
N-[1-(4-bromo-2-butan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82975390
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
N-[1-[5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603323
N-[1-(5-bromo-2-propoxyphenyl)ethyl]propan-1-amine
CID 55068348
4-bromo-N-ethyl-N-methyl-2-[1-(propylamino)ethyl]aniline
CID 82971405
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 106494741
4-bromo-N-methyl-N-(2-methylpropyl)-2-[1-(propylamino)ethyl]aniline
CID 82971713

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine (CID 107750763) is N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cc(Br)ccc1SC(C)C(C)C.
What is the InChIKey of N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The InChIKey is GTZOXRJYTRXHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNS/c1-6-9-18-12(4)15-10-14(17)7-8-16(15)19-13(5)11(2)3/h7-8,10-13,18H,6,9H2,1-5H3.
What are the key properties of N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine?
N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine has a molecular weight of 344.36 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 107750763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).