N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine

C13H20BrNS — CID 104923082

IUPACN-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1cccc(Br)c1
InChIInChI=1S/C13H20BrNS/c1-16-9-4-2-3-8-15-11-12-6-5-7-13(14)10-12/h5-7,10,15H,2-4,8-9,11H2,1H3
InChIKeyHIXKHICAJXLELJ-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.07
Rot. Bonds8

About N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine

N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine (PubChem CID 104923082) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
PubChem CID104923082
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC NameN-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1cccc(Br)c1
InChIInChI=1S/C13H20BrNS/c1-16-9-4-2-3-8-15-11-12-6-5-7-13(14)10-12/h5-7,10,15H,2-4,8-9,11H2,1H3
InChIKeyHIXKHICAJXLELJ-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.07
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]-N-methylbutane-1,4-diamine
CID 115201979
3-[(4-methylsulfanylbutylamino)methyl]phenol
CID 115639371
5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211575
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115668237
4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine
CID 115639219
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide
CID 113487670
N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine
CID 103033220
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215009
N-[(3-cyclopropylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 79983696
[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine (CID 104923082) is N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine is CSCCCCCNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine?
The InChIKey is HIXKHICAJXLELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-16-9-4-2-3-8-15-11-12-6-5-7-13(14)10-12/h5-7,10,15H,2-4,8-9,11H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine?
N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine has a molecular weight of 302.28 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine is sourced from PubChem (CID 104923082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).