N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine

C27H54N2 — CID 167191605

IUPACN-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine
SMILESCCCCCCC(CCCC)CN1CC2(CCC(CNC(CC)CCC)CC2)C1
InChIInChI=1S/C27H54N2/c1-5-9-11-12-15-25(14-10-6-2)21-29-22-27(23-29)18-16-24(17-19-27)20-28-26(8-4)13-7-3/h24-26,28H,5-23H2,1-4H3
InChIKeyFYVDQBCNVFCBCJ-UHFFFAOYSA-N
MW406.74 g/mol
LogP7.42
Rot. Bonds16

About N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine

N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine (PubChem CID 167191605) has the molecular formula C27H54N2 and a molecular weight of 406.74 g/mol. Its IUPAC name is N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine.

Molecular Properties

Compound NameN-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine
PubChem CID167191605
Molecular FormulaC27H54N2
Molecular Weight406.74 g/mol
Exact Mass406.43
IUPAC NameN-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine
SMILESCCCCCCC(CCCC)CN1CC2(CCC(CNC(CC)CCC)CC2)C1
InChIInChI=1S/C27H54N2/c1-5-9-11-12-15-25(14-10-6-2)21-29-22-27(23-29)18-16-24(17-19-27)20-28-26(8-4)13-7-3/h24-26,28H,5-23H2,1-4H3
InChIKeyFYVDQBCNVFCBCJ-UHFFFAOYSA-N
XLogP7.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine with MolForge

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Related Compounds

N-[3-[[1-(2-hexyloctyl)piperidin-4-yl]methoxy]propyl]decan-3-amine
CID 170064981
3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine
CID 170065246
4-(5-hexylundecyl)-1-(2-propylhexyl)piperidine
CID 166733134
N-[(1-methylpyrrolidin-3-yl)methyl]hexan-3-amine
CID 103096871
N-[(1-propylpyrrolidin-3-yl)methyl]hexan-3-amine
CID 115905500
N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine
CID 170250372
N-[[1-(2-ethylhexyl)piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62592756
N-(cyclobutylmethyl)octan-2-amine
CID 43298239
7-methyl-2-(2-propylpentyl)-2,7-diazaspiro[3.5]nonane
CID 171656992
3,3-difluoro-1-(2-heptylnonyl)pyrrolidine
CID 130348172
N-[(4-methylcyclohexyl)methyl]nonan-2-amine
CID 63464065
2-N-(cyclopropylmethyl)hexane-1,2-diamine
CID 65384187

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine?
The IUPAC name of N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine (CID 167191605) is N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine.
What is the SMILES notation for N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine?
The canonical SMILES for N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine is CCCCCCC(CCCC)CN1CC2(CCC(CNC(CC)CCC)CC2)C1.
What is the InChIKey of N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine?
The InChIKey is FYVDQBCNVFCBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N2/c1-5-9-11-12-15-25(14-10-6-2)21-29-22-27(23-29)18-16-24(17-19-27)20-28-26(8-4)13-7-3/h24-26,28H,5-23H2,1-4H3.
What are the key properties of N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine?
N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine has a molecular weight of 406.74 g/mol, XLogP of 7.42, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-butyloctyl)-2-azaspiro[3.5]nonan-7-yl]methyl]hexan-3-amine is sourced from PubChem (CID 167191605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).