ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal

C17H41N3O2 — CID 145435424

IUPACethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal
SMILESCC.CCCCCCCC=O.CCC[C@H](NC)C(N)=O.CN
InChIInChI=1S/C8H16O.C6H14N2O.C2H6.CH5N/c1-2-3-4-5-6-7-8-9;1-3-4-5(8-2)6(7)9;2*1-2/h8H,2-7H2,1H3;5,8H,3-4H2,1-2H3,(H2,7,9);1-2H3;2H2,1H3/t;5-;;/m.0../s1
InChIKeyNCXXRCDZLCUVCD-QEJHLSQBSA-N
MW319.53 g/mol
LogP3.01
Rot. Bonds10

About ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal

ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal (PubChem CID 145435424) has the molecular formula C17H41N3O2 and a molecular weight of 319.53 g/mol. Its IUPAC name is ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal.

Molecular Properties

Compound Nameethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal
PubChem CID145435424
Molecular FormulaC17H41N3O2
Molecular Weight319.53 g/mol
Exact Mass319.32
IUPAC Nameethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal
SMILESCC.CCCCCCCC=O.CCC[C@H](NC)C(N)=O.CN
InChIInChI=1S/C8H16O.C6H14N2O.C2H6.CH5N/c1-2-3-4-5-6-7-8-9;1-3-4-5(8-2)6(7)9;2*1-2/h8H,2-7H2,1H3;5,8H,3-4H2,1-2H3,(H2,7,9);1-2H3;2H2,1H3/t;5-;;/m.0../s1
InChIKeyNCXXRCDZLCUVCD-QEJHLSQBSA-N
XLogP3.01
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.53
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 175413183
2,5-bis(methylamino)hexanediamide
CID 66221520
decanal;decane
CID 157361056
tetrakis(rhodium);tridecanal
CID 173078093
azane;octadecanal
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decanal;dihydrochloride
CID 87616227
undecanal;hydrate
CID 154984235
ruthenium;tridecanal
CID 175429355
3-(methylamino)nonan-2-one
CID 21024660

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal?
The IUPAC name of ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal (CID 145435424) is ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal.
What is the SMILES notation for ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal?
The canonical SMILES for ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal is CC.CCCCCCCC=O.CCC[C@H](NC)C(N)=O.CN.
What is the InChIKey of ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal?
The InChIKey is NCXXRCDZLCUVCD-QEJHLSQBSA-N. The full InChI is InChI=1S/C8H16O.C6H14N2O.C2H6.CH5N/c1-2-3-4-5-6-7-8-9;1-3-4-5(8-2)6(7)9;2*1-2/h8H,2-7H2,1H3;5,8H,3-4H2,1-2H3,(H2,7,9);1-2H3;2H2,1H3/t;5-;;/m.0../s1.
What are the key properties of ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal?
ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal has a molecular weight of 319.53 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal is sourced from PubChem (CID 145435424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).