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

C17H19BrClNS — CID 82955742

IUPACN-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1Sc1ccccc1Cl
InChIInChI=1S/C17H19BrClNS/c1-3-10-20-12(2)14-9-8-13(18)11-17(14)21-16-7-5-4-6-15(16)19/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyCFEFMMSPWKQBBB-UHFFFAOYSA-N
MW384.77 g/mol
LogP6.31
Rot. Bonds6

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

N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine (PubChem CID 82955742) has the molecular formula C17H19BrClNS and a molecular weight of 384.77 g/mol. Its IUPAC name is N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine
PubChem CID82955742
Molecular FormulaC17H19BrClNS
Molecular Weight384.77 g/mol
Exact Mass383.01
IUPAC NameN-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1Sc1ccccc1Cl
InChIInChI=1S/C17H19BrClNS/c1-3-10-20-12(2)14-9-8-13(18)11-17(14)21-16-7-5-4-6-15(16)19/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyCFEFMMSPWKQBBB-UHFFFAOYSA-N
XLogP6.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.77
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[1-[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 82969605
1-[4-bromo-2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
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N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603352
N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 82975688
N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine
CID 43286274
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
N-[1-[2-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63531998
N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine
CID 82975716
N-[1-[5-bromo-2-(3-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
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N-[1-(2-phenylsulfanylphenyl)ethyl]propan-1-amine
CID 43286135

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine (CID 82955742) is N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Br)cc1Sc1ccccc1Cl.
What is the InChIKey of N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine?
The InChIKey is CFEFMMSPWKQBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNS/c1-3-10-20-12(2)14-9-8-13(18)11-17(14)21-16-7-5-4-6-15(16)19/h4-9,11-12,20H,3,10H2,1-2H3.
What are the key properties of N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine?
N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine has a molecular weight of 384.77 g/mol, XLogP of 6.31, 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-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine is sourced from PubChem (CID 82955742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).