2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine

C14H20ClNOS — CID 113219525

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESClc1ccc(CSCCNCC2CCCO2)cc1
InChIInChI=1S/C14H20ClNOS/c15-13-5-3-12(4-6-13)11-18-9-7-16-10-14-2-1-8-17-14/h3-6,14,16H,1-2,7-11H2
InChIKeyFNYFAWRTMNOSOV-UHFFFAOYSA-N
MW285.84 g/mol
LogP3.34
Rot. Bonds7

About 2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine

2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 113219525) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID113219525
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESClc1ccc(CSCCNCC2CCCO2)cc1
InChIInChI=1S/C14H20ClNOS/c15-13-5-3-12(4-6-13)11-18-9-7-16-10-14-2-1-8-17-14/h3-6,14,16H,1-2,7-11H2
InChIKeyFNYFAWRTMNOSOV-UHFFFAOYSA-N
XLogP3.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 54797397
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 62557923
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine
CID 115651668
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138475
2-methylsulfanyl-N-(oxolan-2-ylmethyl)ethanamine
CID 60683831
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 27108901
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27108899
N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54809567
N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 107232896

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine (CID 113219525) is 2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine is Clc1ccc(CSCCNCC2CCCO2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is FNYFAWRTMNOSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c15-13-5-3-12(4-6-13)11-18-9-7-16-10-14-2-1-8-17-14/h3-6,14,16H,1-2,7-11H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine?
2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 285.84 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 113219525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).