N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine

C16H25NS — CID 83169209

IUPACN-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCC(C)CCCSc1cccc(CNC2CC2)c1
InChIInChI=1S/C16H25NS/c1-13(2)5-4-10-18-16-7-3-6-14(11-16)12-17-15-8-9-15/h3,6-7,11,13,15,17H,4-5,8-10,12H2,1-2H3
InChIKeyRDQPWXBNAJOJKR-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.47
Rot. Bonds8

About N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine

N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 83169209) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID83169209
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCC(C)CCCSc1cccc(CNC2CC2)c1
InChIInChI=1S/C16H25NS/c1-13(2)5-4-10-18-16-7-3-6-14(11-16)12-17-15-8-9-15/h3,6-7,11,13,15,17H,4-5,8-10,12H2,1-2H3
InChIKeyRDQPWXBNAJOJKR-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.47
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

5-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentan-1-ol
CID 66347513
N-[[3-(2-ethylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66349069
1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol
CID 114250004
N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine
CID 66347042
N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66347132
N-[(3-propan-2-ylphenyl)methyl]cyclopropanamine
CID 63886935
N-[[3-[(4-methylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347718
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347709
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile
CID 66348489
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol
CID 66347327
N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine
CID 83155824
N-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66348869

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine (CID 83169209) is N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine is CC(C)CCCSc1cccc(CNC2CC2)c1.
What is the InChIKey of N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is RDQPWXBNAJOJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-13(2)5-4-10-18-16-7-3-6-14(11-16)12-17-15-8-9-15/h3,6-7,11,13,15,17H,4-5,8-10,12H2,1-2H3.
What are the key properties of N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 263.45 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 83169209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).