N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine

C17H34N2O2 — CID 2056580

IUPACN'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine
SMILESNCCNC[C@@H]1COC2(CCCCCCCCCCC2)O1
InChIInChI=1S/C17H34N2O2/c18-12-13-19-14-16-15-20-17(21-16)10-8-6-4-2-1-3-5-7-9-11-17/h16,19H,1-15,18H2/t16-/m1/s1
InChIKeyLYESBOJVXBJVBZ-MRXNPFEDSA-N
MW298.47 g/mol
LogP2.95
Rot. Bonds4

About N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine

N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine (PubChem CID 2056580) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine
PubChem CID2056580
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC NameN'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine
SMILESNCCNC[C@@H]1COC2(CCCCCCCCCCC2)O1
InChIInChI=1S/C17H34N2O2/c18-12-13-19-14-16-15-20-17(21-16)10-8-6-4-2-1-3-5-7-9-11-17/h16,19H,1-15,18H2/t16-/m1/s1
InChIKeyLYESBOJVXBJVBZ-MRXNPFEDSA-N
XLogP2.95
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)ethane-1,2-diamine
CID 71402411
4-(1,4-dioxaspiro[4.4]nonan-3-yl)butan-1-amine
CID 58527524
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine
CID 10880840
(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]methanesulfonamide
CID 8698584
N'-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethane-1,2-diamine
CID 102897171
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine
CID 134157330
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-propyloxamide
CID 7645652
(3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane
CID 11817886
1-(1,4-dioxaspiro[4.11]hexadecan-3-ylmethyl)piperidine
CID 2832845
N'-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N-methyloxamide
CID 18583865

Frequently Asked Questions

What is the IUPAC name of N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine (CID 2056580) is N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine is NCCNC[C@@H]1COC2(CCCCCCCCCCC2)O1.
What is the InChIKey of N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine?
The InChIKey is LYESBOJVXBJVBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H34N2O2/c18-12-13-19-14-16-15-20-17(21-16)10-8-6-4-2-1-3-5-7-9-11-17/h16,19H,1-15,18H2/t16-/m1/s1.
What are the key properties of N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine?
N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine has a molecular weight of 298.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 2056580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).