(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine

C16H22BrNO — CID 105010172

IUPAC(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
SMILESCc1ccc(C(N)C2CCOC3(CCC3)C2)cc1Br
InChIInChI=1S/C16H22BrNO/c1-11-3-4-12(9-14(11)17)15(18)13-5-8-19-16(10-13)6-2-7-16/h3-4,9,13,15H,2,5-8,10,18H2,1H3
InChIKeyNEXJPKVYTHVJIS-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.11
Rot. Bonds2

About (3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine

(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine (PubChem CID 105010172) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
PubChem CID105010172
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
SMILESCc1ccc(C(N)C2CCOC3(CCC3)C2)cc1Br
InChIInChI=1S/C16H22BrNO/c1-11-3-4-12(9-14(11)17)15(18)13-5-8-19-16(10-13)6-2-7-16/h3-4,9,13,15H,2,5-8,10,18H2,1H3
InChIKeyNEXJPKVYTHVJIS-UHFFFAOYSA-N
XLogP4.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79915576
(3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 115823077
(3-methoxy-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010165
(3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016187
(3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79914518
(4-bromo-3-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018094
(4-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 79922225
(3,4-dichlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 81492336
(4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 81447084
(3,4-dimethoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79906909
2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010101
(2,5-dimethylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016729

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine?
The IUPAC name of (3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine (CID 105010172) is (3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine?
The canonical SMILES for (3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine is Cc1ccc(C(N)C2CCOC3(CCC3)C2)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine?
The InChIKey is NEXJPKVYTHVJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-11-3-4-12(9-14(11)17)15(18)13-5-8-19-16(10-13)6-2-7-16/h3-4,9,13,15H,2,5-8,10,18H2,1H3.
What are the key properties of (3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine?
(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine has a molecular weight of 324.26 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine is sourced from PubChem (CID 105010172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).