(2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine

C16H22BrNO2 — CID 105166248

IUPAC(2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
SMILESCOc1ccc(Br)c(C(N)C2CCOC3(CCC3)C2)c1
InChIInChI=1S/C16H22BrNO2/c1-19-12-3-4-14(17)13(9-12)15(18)11-5-8-20-16(10-11)6-2-7-16/h3-4,9,11,15H,2,5-8,10,18H2,1H3
InChIKeyHSHKYCLVJFZFEE-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.81
Rot. Bonds3

About (2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine

(2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine (PubChem CID 105166248) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
PubChem CID105166248
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name(2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
SMILESCOc1ccc(Br)c(C(N)C2CCOC3(CCC3)C2)c1
InChIInChI=1S/C16H22BrNO2/c1-19-12-3-4-14(17)13(9-12)15(18)11-5-8-20-16(10-11)6-2-7-16/h3-4,9,11,15H,2,5-8,10,18H2,1H3
InChIKeyHSHKYCLVJFZFEE-UHFFFAOYSA-N
XLogP3.81
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016281
(R)-(2-bromo-5-methoxyphenyl)-cyclopentylmethanamine
CID 131313230
(R)-(2-bromo-5-methoxyphenyl)-cyclopropylmethanamine
CID 130690671
(2-bromo-5-methoxyphenyl)-cyclohexylmethanamine
CID 105079644
(S)-(2-bromo-5-methoxyphenyl)-cyclohexylmethanamine
CID 171224429
(2-bromophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 79915288
(2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 105116300
(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016287
(2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79915466
(3-methoxy-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010165
(3,4-dimethoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79906909
(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010172

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine?
The IUPAC name of (2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine (CID 105166248) is (2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine is COc1ccc(Br)c(C(N)C2CCOC3(CCC3)C2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine?
The InChIKey is HSHKYCLVJFZFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-19-12-3-4-14(17)13(9-12)15(18)11-5-8-20-16(10-11)6-2-7-16/h3-4,9,11,15H,2,5-8,10,18H2,1H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine?
(2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine has a molecular weight of 340.26 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine is sourced from PubChem (CID 105166248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).