(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

C17H24BrNOS — CID 105018090

IUPAC(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESCc1ccc(C(N)C2CCOC3(CCSCC3)C2)c(Br)c1
InChIInChI=1S/C17H24BrNOS/c1-12-2-3-14(15(18)10-12)16(19)13-4-7-20-17(11-13)5-8-21-9-6-17/h2-3,10,13,16H,4-9,11,19H2,1H3
InChIKeyHZEYWVFANOWDPH-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.45
Rot. Bonds2

About (2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 105018090) has the molecular formula C17H24BrNOS and a molecular weight of 370.36 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
PubChem CID105018090
Molecular FormulaC17H24BrNOS
Molecular Weight370.36 g/mol
Exact Mass369.08
IUPAC Name(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESCc1ccc(C(N)C2CCOC3(CCSCC3)C2)c(Br)c1
InChIInChI=1S/C17H24BrNOS/c1-12-2-3-14(15(18)10-12)16(19)13-4-7-20-17(11-13)5-8-21-9-6-17/h2-3,10,13,16H,4-9,11,19H2,1H3
InChIKeyHZEYWVFANOWDPH-UHFFFAOYSA-N
XLogP4.45
TPSA35.25 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 ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016287
(2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107994562
(4-bromo-3-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018094
(2-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010181
(3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018106
(3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107102855
(2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79909221
(2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 115823530
(2,5-dimethylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016729
(2-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914958
(4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914498
(3-methylfuran-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 104804592

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (CID 105018090) is (2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is Cc1ccc(C(N)C2CCOC3(CCSCC3)C2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is HZEYWVFANOWDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNOS/c1-12-2-3-14(15(18)10-12)16(19)13-4-7-20-17(11-13)5-8-21-9-6-17/h2-3,10,13,16H,4-9,11,19H2,1H3.
What are the key properties of (2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 370.36 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 105018090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).