1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine

C13H20BrNS — CID 107761489

IUPAC1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine
SMILESCCCCCSc1cc(Br)ccc1CNC
InChIInChI=1S/C13H20BrNS/c1-3-4-5-8-16-13-9-12(14)7-6-11(13)10-15-2/h6-7,9,15H,3-5,8,10H2,1-2H3
InChIKeyIVIHFZRQRCXPAA-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.45
Rot. Bonds7

About 1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine

1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine (PubChem CID 107761489) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine
PubChem CID107761489
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine
SMILESCCCCCSc1cc(Br)ccc1CNC
InChIInChI=1S/C13H20BrNS/c1-3-4-5-8-16-13-9-12(14)7-6-11(13)10-15-2/h6-7,9,15H,3-5,8,10H2,1-2H3
InChIKeyIVIHFZRQRCXPAA-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
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

1-(4-bromo-2-ethylsulfanylphenyl)-N-methylmethanamine
CID 63805885
N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
CID 63808012
N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine
CID 63809775
3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66129200
N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 55240564
2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807694
ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809447
1-[4-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 107761626
5-bromo-2-decylsulfanylaniline
CID 55222801
5-bromo-2-octylsulfanylaniline
CID 43306029
1-(4-bromo-2-phenylsulfanylphenyl)-N-methylmethanamine
CID 63805212
1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene
CID 146260591

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine (CID 107761489) is 1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine is CCCCCSc1cc(Br)ccc1CNC.
What is the InChIKey of 1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine?
The InChIKey is IVIHFZRQRCXPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-3-4-5-8-16-13-9-12(14)7-6-11(13)10-15-2/h6-7,9,15H,3-5,8,10H2,1-2H3.
What are the key properties of 1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine?
1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine has a molecular weight of 302.28 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine is sourced from PubChem (CID 107761489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).