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

C16H25NS — CID 63813937

IUPACN-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccccc1SCC1CCCC1
InChIInChI=1S/C16H25NS/c1-13(2)17-11-15-9-5-6-10-16(15)18-12-14-7-3-4-8-14/h5-6,9-10,13-14,17H,3-4,7-8,11-12H2,1-2H3
InChIKeyACJZYCBBRXZWGH-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.47
Rot. Bonds6

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

N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 63813937) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID63813937
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccccc1SCC1CCCC1
InChIInChI=1S/C16H25NS/c1-13(2)17-11-15-9-5-6-10-16(15)18-12-14-7-3-4-8-14/h5-6,9-10,13-14,17H,3-4,7-8,11-12H2,1-2H3
InChIKeyACJZYCBBRXZWGH-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine (CID 63813937) is N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccccc1SCC1CCCC1.
What is the InChIKey of N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is ACJZYCBBRXZWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-13(2)17-11-15-9-5-6-10-16(15)18-12-14-7-3-4-8-14/h5-6,9-10,13-14,17H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 263.45 g/mol, XLogP of 4.47, 6 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-2-amine is sourced from PubChem (CID 63813937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).