1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine

C14H26BrNO — CID 107859043

IUPAC1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine
SMILESCC(C)C(CBr)NCC1CCC2(CCCC2)O1
InChIInChI=1S/C14H26BrNO/c1-11(2)13(9-15)16-10-12-5-8-14(17-12)6-3-4-7-14/h11-13,16H,3-10H2,1-2H3
InChIKeyTXCFOEBLSOTJIJ-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.49
Rot. Bonds5

About 1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine

1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine (PubChem CID 107859043) has the molecular formula C14H26BrNO and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine
PubChem CID107859043
Molecular FormulaC14H26BrNO
Molecular Weight304.27 g/mol
Exact Mass303.12
IUPAC Name1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine
SMILESCC(C)C(CBr)NCC1CCC2(CCCC2)O1
InChIInChI=1S/C14H26BrNO/c1-11(2)13(9-15)16-10-12-5-8-14(17-12)6-3-4-7-14/h11-13,16H,3-10H2,1-2H3
InChIKeyTXCFOEBLSOTJIJ-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)butan-2-amine
CID 102900844
1-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-2-amine
CID 107859550
4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)pentan-2-amine
CID 102896817
(1S)-1-cyclohexyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102897605
1-cyclopropyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)propan-2-amine
CID 102897316
1-N,1-N-diethyl-2-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propane-1,2-diamine
CID 102897158
N-(1-oxaspiro[4.4]nonan-2-ylmethyl)pent-4-en-2-amine
CID 102897813
N-methyl-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896520
N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1-(oxolan-2-yl)ethanamine
CID 102896845
1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine
CID 102900785
2-bromo-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102900965
2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-1-amine
CID 102900792

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine?
The IUPAC name of 1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine (CID 107859043) is 1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine.
What is the SMILES notation for 1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine?
The canonical SMILES for 1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine is CC(C)C(CBr)NCC1CCC2(CCCC2)O1.
What is the InChIKey of 1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine?
The InChIKey is TXCFOEBLSOTJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrNO/c1-11(2)13(9-15)16-10-12-5-8-14(17-12)6-3-4-7-14/h11-13,16H,3-10H2,1-2H3.
What are the key properties of 1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine?
1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine has a molecular weight of 304.27 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine is sourced from PubChem (CID 107859043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).