N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine

C14H22BrNS — CID 82970060

IUPACN-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1SC(C)C
InChIInChI=1S/C14H22BrNS/c1-5-8-16-11(4)13-7-6-12(15)9-14(13)17-10(2)3/h6-7,9-11,16H,5,8H2,1-4H3
InChIKeyVUIVKIGQDCYQCO-UHFFFAOYSA-N
MW316.31 g/mol
LogP5.01
Rot. Bonds6

About N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine

N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 82970060) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID82970060
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC NameN-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1SC(C)C
InChIInChI=1S/C14H22BrNS/c1-5-8-16-11(4)13-7-6-12(15)9-14(13)17-10(2)3/h6-7,9-11,16H,5,8H2,1-4H3
InChIKeyVUIVKIGQDCYQCO-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromo-2-butan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82975390
1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine
CID 82969763
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 82955742
N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine
CID 107750763
N-[1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 106494757
N-[1-[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 82969605
N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 82975688
N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603352
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-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine
CID 82975716

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine (CID 82970060) is N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine is CCCNC(C)c1ccc(Br)cc1SC(C)C.
What is the InChIKey of N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is VUIVKIGQDCYQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-5-8-16-11(4)13-7-6-12(15)9-14(13)17-10(2)3/h6-7,9-11,16H,5,8H2,1-4H3.
What are the key properties of N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine?
N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 316.31 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 82970060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).