N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine

C14H22BrNS — CID 55240174

IUPACN-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1SC(C)(C)C
InChIInChI=1S/C14H22BrNS/c1-5-8-16-10-11-6-7-12(15)9-13(11)17-14(2,3)4/h6-7,9,16H,5,8,10H2,1-4H3
InChIKeyZZTJPHSNUMTPOV-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.84
Rot. Bonds5

About N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine

N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 55240174) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
PubChem CID55240174
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC NameN-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1SC(C)(C)C
InChIInChI=1S/C14H22BrNS/c1-5-8-16-10-11-6-7-12(15)9-13(11)17-14(2,3)4/h6-7,9,16H,5,8,10H2,1-4H3
InChIKeyZZTJPHSNUMTPOV-UHFFFAOYSA-N
XLogP4.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
CID 63808012
2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807694
N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63809583
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807464
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 107332749
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63813623
N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine
CID 63805372
N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814516
N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine
CID 102926129
1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine
CID 63835990

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine (CID 55240174) is N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine is CCCNCc1ccc(Br)cc1SC(C)(C)C.
What is the InChIKey of N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is ZZTJPHSNUMTPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-5-8-16-10-11-6-7-12(15)9-13(11)17-14(2,3)4/h6-7,9,16H,5,8,10H2,1-4H3.
What are the key properties of N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine?
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 316.31 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 55240174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).