(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine

C18H26BrNO — CID 105016287

IUPAC(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
SMILESCc1ccc(C(N)C2CCOC3(CCCCC3)C2)c(Br)c1
InChIInChI=1S/C18H26BrNO/c1-13-5-6-15(16(19)11-13)17(20)14-7-10-21-18(12-14)8-3-2-4-9-18/h5-6,11,14,17H,2-4,7-10,12,20H2,1H3
InChIKeyUSJPMUJEPLVDEQ-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.89
Rot. Bonds2

About (2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine

(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 105016287) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
PubChem CID105016287
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
SMILESCc1ccc(C(N)C2CCOC3(CCCCC3)C2)c(Br)c1
InChIInChI=1S/C18H26BrNO/c1-13-5-6-15(16(19)11-13)17(20)14-7-10-21-18(12-14)8-3-2-4-9-18/h5-6,11,14,17H,2-4,7-10,12,20H2,1H3
InChIKeyUSJPMUJEPLVDEQ-UHFFFAOYSA-N
XLogP4.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018090
(2,5-dimethylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016729
(2-bromophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 79915288
(2-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010181
(2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016281
(2-bromo-4-methylphenyl)-cyclohexylmethanamine
CID 114981605
(2-methylfuran-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 104789677
(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010172
(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016683
(S)-(2-bromo-4-methylphenyl)-cyclopentylmethanamine
CID 171221683
(2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105166248
(2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107994562

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine (CID 105016287) is (2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine is Cc1ccc(C(N)C2CCOC3(CCCCC3)C2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is USJPMUJEPLVDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-13-5-6-15(16(19)11-13)17(20)14-7-10-21-18(12-14)8-3-2-4-9-18/h5-6,11,14,17H,2-4,7-10,12,20H2,1H3.
What are the key properties of (2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 352.32 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 105016287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).