N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine

C18H36N2O — CID 79899327

IUPACN'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNC1CCOC2(CCCCC2)C1
InChIInChI=1S/C18H36N2O/c1-16(2)20(3)13-8-7-12-19-17-9-14-21-18(15-17)10-5-4-6-11-18/h16-17,19H,4-15H2,1-3H3
InChIKeyOCPHRDDNUITLFF-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.58
Rot. Bonds7

About N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine

N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine (PubChem CID 79899327) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine
PubChem CID79899327
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC NameN'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNC1CCOC2(CCCCC2)C1
InChIInChI=1S/C18H36N2O/c1-16(2)20(3)13-8-7-12-19-17-9-14-21-18(15-17)10-5-4-6-11-18/h16-17,19H,4-15H2,1-3H3
InChIKeyOCPHRDDNUITLFF-UHFFFAOYSA-N
XLogP3.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-(6-oxaspiro[4.5]decan-9-yl)-N'-propan-2-ylethane-1,2-diamine
CID 79903260
N-(1-oxaspiro[5.5]undecan-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 79901598
N'-methyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-N'-propan-2-ylpropane-1,3-diamine
CID 106045761
N-butyl-1-oxaspiro[5.5]undecan-4-amine
CID 79897622
N',N'-dimethyl-N-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butane-1,4-diamine
CID 79895464
N-[3-(1-oxaspiro[5.5]undecan-4-ylamino)propyl]methanesulfonamide
CID 106336440
N',N'-diethyl-N-(6-oxaspiro[4.5]decan-9-yl)ethane-1,2-diamine
CID 79898315
N-(2,6-dioxaspiro[4.5]decan-9-yl)-N',N'-dimethylbutane-1,4-diamine
CID 79895176
N-(5,5,5-trifluoropentyl)-6-oxaspiro[4.5]decan-9-amine
CID 115519107
N-(3-methyl-2-propan-2-ylbutyl)-1-oxaspiro[5.5]undecan-4-amine
CID 102905388
N-(3-propoxypropyl)-5-oxaspiro[3.5]nonan-8-amine
CID 82941325
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 79901356

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine?
The IUPAC name of N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine (CID 79899327) is N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine.
What is the SMILES notation for N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine?
The canonical SMILES for N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine is CC(C)N(C)CCCCNC1CCOC2(CCCCC2)C1.
What is the InChIKey of N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine?
The InChIKey is OCPHRDDNUITLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O/c1-16(2)20(3)13-8-7-12-19-17-9-14-21-18(15-17)10-5-4-6-11-18/h16-17,19H,4-15H2,1-3H3.
What are the key properties of N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine?
N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine has a molecular weight of 296.50 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(1-oxaspiro[5.5]undecan-4-yl)-N'-propan-2-ylbutane-1,4-diamine is sourced from PubChem (CID 79899327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).