N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C17H24BrNOS — CID 79902156

IUPACN-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCc1cc(Br)cc(C)c1NC1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H24BrNOS/c1-12-9-14(18)10-13(2)16(12)19-15-3-6-20-17(11-15)4-7-21-8-5-17/h9-10,15,19H,3-8,11H2,1-2H3
InChIKeyAECMGXNSQRSGOU-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.92
Rot. Bonds2

About N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 79902156) has the molecular formula C17H24BrNOS and a molecular weight of 370.36 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID79902156
Molecular FormulaC17H24BrNOS
Molecular Weight370.36 g/mol
Exact Mass369.08
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCc1cc(Br)cc(C)c1NC1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H24BrNOS/c1-12-9-14(18)10-13(2)16(12)19-15-3-6-20-17(11-15)4-7-21-8-5-17/h9-10,15,19H,3-8,11H2,1-2H3
InChIKeyAECMGXNSQRSGOU-UHFFFAOYSA-N
XLogP4.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79894936
N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79897685
N-(4-bromophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897787
N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79902165
N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79901635
5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine
CID 97235132
N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79903525
N-(3-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897455
N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 107789020
N-(2-bromo-6-fluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107599402
N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81293067
5-bromo-6-methyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridin-2-amine
CID 133451315

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 79902156) is N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is Cc1cc(Br)cc(C)c1NC1CCOC2(CCSCC2)C1.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is AECMGXNSQRSGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNOS/c1-12-9-14(18)10-13(2)16(12)19-15-3-6-20-17(11-15)4-7-21-8-5-17/h9-10,15,19H,3-8,11H2,1-2H3.
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 370.36 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79902156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).