2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine

C22H44N2O2 — CID 143559750

IUPAC2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine
SMILESCCC(C=O)CC.NCCCC1CCCCNCCOC2=C1C=CCC2.[H][H].[H][H]
InChIInChI=1S/C16H28N2O.C6H12O.2H2/c17-10-5-7-14-6-3-4-11-18-12-13-19-16-9-2-1-8-15(14)16;1-3-6(4-2)5-7;;/h1,8,14,18H,2-7,9-13,17H2;5-6H,3-4H2,1-2H3;2*1H
InChIKeyKGRZXWFMFLNRHP-UHFFFAOYSA-N
MW368.61 g/mol
LogP4.85
Rot. Bonds6

About 2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine

2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine (PubChem CID 143559750) has the molecular formula C22H44N2O2 and a molecular weight of 368.61 g/mol. Its IUPAC name is 2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine.

Molecular Properties

Compound Name2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine
PubChem CID143559750
Molecular FormulaC22H44N2O2
Molecular Weight368.61 g/mol
Exact Mass368.34
IUPAC Name2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine
SMILESCCC(C=O)CC.NCCCC1CCCCNCCOC2=C1C=CCC2.[H][H].[H][H]
InChIInChI=1S/C16H28N2O.C6H12O.2H2/c17-10-5-7-14-6-3-4-11-18-12-13-19-16-9-2-1-8-15(14)16;1-3-6(4-2)5-7;;/h1,8,14,18H,2-7,9-13,17H2;5-6H,3-4H2,1-2H3;2*1H
InChIKeyKGRZXWFMFLNRHP-UHFFFAOYSA-N
XLogP4.85
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethylethanamine;molecular hydrogen;N-[3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propyl]hydroxylamine
CID 143559725
10-(6-methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene;molecular hydrogen;N-propan-2-ylpropan-2-amine
CID 143559740
N-[3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propyl]hydroxylamine
CID 143559726
10-(6-Methoxyhexyl)-2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-diene
CID 143559741
3-(2-Oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine
CID 143559751

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine?
The IUPAC name of 2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine (CID 143559750) is 2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine.
What is the SMILES notation for 2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine?
The canonical SMILES for 2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine is CCC(C=O)CC.NCCCC1CCCCNCCOC2=C1C=CCC2.[H][H].[H][H].
What is the InChIKey of 2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine?
The InChIKey is KGRZXWFMFLNRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O.C6H12O.2H2/c17-10-5-7-14-6-3-4-11-18-12-13-19-16-9-2-1-8-15(14)16;1-3-6(4-2)5-7;;/h1,8,14,18H,2-7,9-13,17H2;5-6H,3-4H2,1-2H3;2*1H.
What are the key properties of 2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine?
2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine has a molecular weight of 368.61 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutanal;molecular hydrogen;3-(2-oxa-5-azabicyclo[9.4.0]pentadeca-1(11),12-dien-10-yl)propan-1-amine is sourced from PubChem (CID 143559750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).