N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine

C16H22BrNO2 — CID 79898446

IUPACN-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1ccc(NC2CCOC3(CCOCC3)C2)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-12-2-3-15(14(17)10-12)18-13-4-7-20-16(11-13)5-8-19-9-6-16/h2-3,10,13,18H,4-9,11H2,1H3
InChIKeyVXNNCOSCLDQNBB-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.90
Rot. Bonds2

About N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine

N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 79898446) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID79898446
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC NameN-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1ccc(NC2CCOC3(CCOCC3)C2)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-12-2-3-15(14(17)10-12)18-13-4-7-20-16(11-13)5-8-19-9-6-16/h2-3,10,13,18H,4-9,11H2,1H3
InChIKeyVXNNCOSCLDQNBB-UHFFFAOYSA-N
XLogP3.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dimethylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79898143
N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79902165
N-(2,4-dimethylphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79897837
N-(2-chloro-4-methylphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79898115
N-(2,4-dimethylphenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79898292
N-(2-bromo-4-chlorophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 81270688
N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79894936
3-N-(2,6-dioxaspiro[4.5]decan-9-yl)-5-methylbenzene-1,3-diamine
CID 138684089
N-(3-methylphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897456
N-phenyl-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79897459
N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79895723
N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 103413368

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine (CID 79898446) is N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine is Cc1ccc(NC2CCOC3(CCOCC3)C2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is VXNNCOSCLDQNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-12-2-3-15(14(17)10-12)18-13-4-7-20-16(11-13)5-8-19-9-6-16/h2-3,10,13,18H,4-9,11H2,1H3.
What are the key properties of N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 340.26 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79898446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).