N-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine

C17H27NS — CID 55238887

IUPACN-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine
SMILESCc1cc(CNC(C)(C)C)ccc1SC1CCCC1
InChIInChI=1S/C17H27NS/c1-13-11-14(12-18-17(2,3)4)9-10-16(13)19-15-7-5-6-8-15/h9-11,15,18H,5-8,12H2,1-4H3
InChIKeyIBAVONOADZWRDE-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.92
Rot. Bonds4

About N-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine

N-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 55238887) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is N-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine
PubChem CID55238887
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC NameN-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine
SMILESCc1cc(CNC(C)(C)C)ccc1SC1CCCC1
InChIInChI=1S/C17H27NS/c1-13-11-14(12-18-17(2,3)4)9-10-16(13)19-15-7-5-6-8-15/h9-11,15,18H,5-8,12H2,1-4H3
InChIKeyIBAVONOADZWRDE-UHFFFAOYSA-N
XLogP4.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine (CID 55238887) is N-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine is Cc1cc(CNC(C)(C)C)ccc1SC1CCCC1.
What is the InChIKey of N-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is IBAVONOADZWRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-13-11-14(12-18-17(2,3)4)9-10-16(13)19-15-7-5-6-8-15/h9-11,15,18H,5-8,12H2,1-4H3.
What are the key properties of N-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine?
N-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 277.48 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopentylsulfanyl-3-methylphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 55238887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).