N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine

C17H20BrNS — CID 43286559

IUPACN-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H20BrNS/c1-3-12-19-13(2)14-4-8-16(9-5-14)20-17-10-6-15(18)7-11-17/h4-11,13,19H,3,12H2,1-2H3
InChIKeyNEDCSEIUTXEXGT-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.66
Rot. Bonds6

About N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine

N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine (PubChem CID 43286559) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
PubChem CID43286559
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC NameN-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H20BrNS/c1-3-12-19-13(2)14-4-8-16(9-5-14)20-17-10-6-15(18)7-11-17/h4-11,13,19H,3,12H2,1-2H3
InChIKeyNEDCSEIUTXEXGT-UHFFFAOYSA-N
XLogP5.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]nonan-1-amine
CID 81359555
N-[1-(4-thiophen-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 43286478
(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 104863352
N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 107887922
1-(4-bromophenyl)-N-(2-propoxyethyl)ethanamine
CID 106451818
N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine
CID 63533655
N-[(1S)-1-(4-bromophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 104863351
N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64666128
N-[1-(4-ethylphenyl)ethyl]propan-1-amine
CID 43185208
N-[(1R)-1-(4-bromophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30111376
N-[1-(4-propylphenyl)ethyl]propan-1-amine
CID 43185206
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807273

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine (CID 43286559) is N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Sc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine?
The InChIKey is NEDCSEIUTXEXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-3-12-19-13(2)14-4-8-16(9-5-14)20-17-10-6-15(18)7-11-17/h4-11,13,19H,3,12H2,1-2H3.
What are the key properties of N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine?
N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine has a molecular weight of 350.33 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine is sourced from PubChem (CID 43286559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).