N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine

C16H25NS — CID 63814692

IUPACN-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1SCC1CCCC1
InChIInChI=1S/C16H25NS/c1-2-11-17-12-15-9-5-6-10-16(15)18-13-14-7-3-4-8-14/h5-6,9-10,14,17H,2-4,7-8,11-13H2,1H3
InChIKeyYWWBVYFWPLMQHW-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.47
Rot. Bonds7

About N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine

N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 63814692) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID63814692
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1SCC1CCCC1
InChIInChI=1S/C16H25NS/c1-2-11-17-12-15-9-5-6-10-16(15)18-13-14-7-3-4-8-14/h5-6,9-10,14,17H,2-4,7-8,11-13H2,1H3
InChIKeyYWWBVYFWPLMQHW-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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

N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine
CID 55240804
N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63813937
2-[2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807692
N-cyclopentyl-N-methyl-2-(propylaminomethyl)aniline
CID 43281753
N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]ethanamine
CID 63814545
N-[(2-cyclopentylsulfanylphenyl)methyl]ethanamine
CID 63813023
N-methyl-N-[[2-(propylaminomethyl)phenyl]methyl]cyclohexanamine
CID 62422996
ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 63807506
3-cyclopentyl-N-[(2-ethylphenyl)methyl]propan-1-amine
CID 114136754
tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 116687791
N-[[2-(2-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 43280373
N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]methyl]propan-1-amine
CID 43628414

Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine (CID 63814692) is N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1ccccc1SCC1CCCC1.
What is the InChIKey of N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is YWWBVYFWPLMQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-2-11-17-12-15-9-5-6-10-16(15)18-13-14-7-3-4-8-14/h5-6,9-10,14,17H,2-4,7-8,11-13H2,1H3.
What are the key properties of N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 263.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63814692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).