1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine

C13H20BrNS — CID 63835990

IUPAC1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine
SMILESCC(N)Cc1ccc(Br)cc1SC(C)(C)C
InChIInChI=1S/C13H20BrNS/c1-9(15)7-10-5-6-11(14)8-12(10)16-13(2,3)4/h5-6,8-9H,7,15H2,1-4H3
InChIKeyWBAUVPPGCGRGNB-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.23
Rot. Bonds3

About 1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine

1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine (PubChem CID 63835990) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine
PubChem CID63835990
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine
SMILESCC(N)Cc1ccc(Br)cc1SC(C)(C)C
InChIInChI=1S/C13H20BrNS/c1-9(15)7-10-5-6-11(14)8-12(10)16-13(2,3)4/h5-6,8-9H,7,15H2,1-4H3
InChIKeyWBAUVPPGCGRGNB-UHFFFAOYSA-N
XLogP4.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dibromophenyl)propan-2-amine
CID 84739331
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
CID 55240174
2-(2-aminopropyl)-5-bromo-N-ethyl-N-methylaniline
CID 63786948
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
2-(2-aminopropyl)-4-bromo-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 114061965
4-bromo-2-tert-butylsulfanyl-1-methoxybenzene
CID 156543346
1-(4-bromo-2-pyrrolidin-1-ylphenyl)propan-2-amine
CID 63787239
1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine
CID 55238926
2-(2-aminopropyl)-5-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 63795586
1-[4-bromo-2-(5-bromo-2-fluorophenoxy)phenyl]propan-2-amine
CID 114677140
1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine
CID 63818433
1-[5-bromo-2-(furan-2-ylmethylsulfanyl)phenyl]propan-2-amine
CID 114062128

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine?
The IUPAC name of 1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine (CID 63835990) is 1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine?
The canonical SMILES for 1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine is CC(N)Cc1ccc(Br)cc1SC(C)(C)C.
What is the InChIKey of 1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine?
The InChIKey is WBAUVPPGCGRGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-9(15)7-10-5-6-11(14)8-12(10)16-13(2,3)4/h5-6,8-9H,7,15H2,1-4H3.
What are the key properties of 1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine?
1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine has a molecular weight of 302.28 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine is sourced from PubChem (CID 63835990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).