N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C16H23NOS — CID 79897685

IUPACN-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCc1cccc(NC2CCOC3(CCSCC3)C2)c1
InChIInChI=1S/C16H23NOS/c1-13-3-2-4-14(11-13)17-15-5-8-18-16(12-15)6-9-19-10-7-16/h2-4,11,15,17H,5-10,12H2,1H3
InChIKeyPCSYBMZJPPVSIC-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.85
Rot. Bonds2

About N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 79897685) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID79897685
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC NameN-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCc1cccc(NC2CCOC3(CCSCC3)C2)c1
InChIInChI=1S/C16H23NOS/c1-13-3-2-4-14(11-13)17-15-5-8-18-16(12-15)6-9-19-10-7-16/h2-4,11,15,17H,5-10,12H2,1H3
InChIKeyPCSYBMZJPPVSIC-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897455
N-(3-methylphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897456
N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79902156
N-(4-bromophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897787
N-(2-fluoro-5-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897505
N-(3-ethylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79898400
N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79894936
N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897657
N-(4-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897869
N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79903117
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)benzamide
CID 79897402
N-(4-methylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79902139

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 79897685) is N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is Cc1cccc(NC2CCOC3(CCSCC3)C2)c1.
What is the InChIKey of N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is PCSYBMZJPPVSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-13-3-2-4-14(11-13)17-15-5-8-18-16(12-15)6-9-19-10-7-16/h2-4,11,15,17H,5-10,12H2,1H3.
What are the key properties of N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 277.43 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79897685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).