N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine

C13H20BrNS — CID 115668237

IUPACN-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrNS/c1-11-9-12(5-6-13(11)14)10-15-7-3-4-8-16-2/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyRBJJGCOCNZJFBY-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.99
Rot. Bonds7

About N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine

N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115668237) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID115668237
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrNS/c1-11-9-12(5-6-13(11)14)10-15-7-3-4-8-16-2/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyRBJJGCOCNZJFBY-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.99
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-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923082
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine
CID 115692957
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine
CID 60658373
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639231
N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 66472783
[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587
3-[(4-methylsulfanylbutylamino)methyl]phenol
CID 115639371
N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923213
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine (CID 115668237) is N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine is CSCCCCNCc1ccc(Br)c(C)c1.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is RBJJGCOCNZJFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-11-9-12(5-6-13(11)14)10-15-7-3-4-8-16-2/h5-6,9,15H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 302.28 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115668237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).