N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline

C14H21NOS — CID 106495831

IUPACN-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline
SMILESCC(CNc1ccccc1)SCC1CCCO1
InChIInChI=1S/C14H21NOS/c1-12(17-11-14-8-5-9-16-14)10-15-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3
InChIKeyNBNYVFNSCPPVCF-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.40
Rot. Bonds6

About N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline

N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline (PubChem CID 106495831) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline.

Molecular Properties

Compound NameN-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline
PubChem CID106495831
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC NameN-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline
SMILESCC(CNc1ccccc1)SCC1CCCO1
InChIInChI=1S/C14H21NOS/c1-12(17-11-14-8-5-9-16-14)10-15-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3
InChIKeyNBNYVFNSCPPVCF-UHFFFAOYSA-N
XLogP3.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(oxolan-2-ylmethoxy)propyl]aniline
CID 55088776
N-[2-(oxolan-2-ylmethylsulfanyl)propyl]cyclopentanamine
CID 106495862
2-(oxolan-2-ylmethylsulfanyl)propan-1-amine
CID 66242081
2-(oxolan-2-ylmethylsulfanyl)-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 24676894
(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylpropan-1-amine
CID 40654008
N-(oxolan-2-ylmethyl)-2-phenylpropan-1-amine
CID 3366630
N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid
CID 106495532
2-(oxolan-2-ylmethylsulfanyl)-N-(2-phenylbutyl)benzamide
CID 43016040
(1R)-1-[2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496640
1-(oxolan-2-ylmethyl)-N-(2-phenylpropyl)pyrazol-4-amine
CID 43745459
N-[4-(methylcarbamoylamino)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55524091

Frequently Asked Questions

What is the IUPAC name of N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline?
The IUPAC name of N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline (CID 106495831) is N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline.
What is the SMILES notation for N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline?
The canonical SMILES for N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline is CC(CNc1ccccc1)SCC1CCCO1.
What is the InChIKey of N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline?
The InChIKey is NBNYVFNSCPPVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-12(17-11-14-8-5-9-16-14)10-15-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3.
What are the key properties of N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline?
N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline has a molecular weight of 251.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxolan-2-ylmethylsulfanyl)propyl]aniline is sourced from PubChem (CID 106495831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).