N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine

C14H20ClNOS — CID 115651668

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine
SMILESClc1ccc(CSCCNC2CCOCC2)cc1
InChIInChI=1S/C14H20ClNOS/c15-13-3-1-12(2-4-13)11-18-10-7-16-14-5-8-17-9-6-14/h1-4,14,16H,5-11H2
InChIKeyMDOBMDYMBXXIJK-UHFFFAOYSA-N
MW285.84 g/mol
LogP3.34
Rot. Bonds6

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine (PubChem CID 115651668) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine
PubChem CID115651668
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine
SMILESClc1ccc(CSCCNC2CCOCC2)cc1
InChIInChI=1S/C14H20ClNOS/c15-13-3-1-12(2-4-13)11-18-10-7-16-14-5-8-17-9-6-14/h1-4,14,16H,5-11H2
InChIKeyMDOBMDYMBXXIJK-UHFFFAOYSA-N
XLogP3.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

N-[2-(furan-2-ylmethylsulfanyl)ethyl]oxan-4-amine
CID 63098847
2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 113219525
N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine
CID 63098142
1-[(4-chlorophenyl)methylsulfanyl]-3-(cyclopropylamino)propan-2-ol
CID 114790542
1-[(4-chlorophenyl)methoxy]-3-(oxan-4-ylamino)propan-2-ol
CID 60909101
N-(4-benzylsulfanylbutyl)cyclopropanamine
CID 62584452
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-morpholin-4-ylacetamide
CID 131937242
N-[2-(4-chlorophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 28646531
N-[2-(3,4-dimethylphenyl)sulfanylethyl]oxan-4-amine
CID 63100221
N-(2-phenylethyl)oxan-4-amine;hydrochloride
CID 71299312
N-(2-pyrimidin-2-ylsulfanylethyl)oxan-4-amine
CID 63098672
N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 154794434

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine (CID 115651668) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine is Clc1ccc(CSCCNC2CCOCC2)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine?
The InChIKey is MDOBMDYMBXXIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c15-13-3-1-12(2-4-13)11-18-10-7-16-14-5-8-17-9-6-14/h1-4,14,16H,5-11H2.
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine has a molecular weight of 285.84 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]oxan-4-amine is sourced from PubChem (CID 115651668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).