acetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine

C18H43N3O — CID 160837983

IUPACacetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine
SMILESC/C=N/CCCC.CC=O.CCCCN.CCCCNCC
InChIInChI=1S/C6H15N.C6H13N.C4H11N.C2H4O/c2*1-3-5-6-7-4-2;1-2-3-4-5;1-2-3/h7H,3-6H2,1-2H3;4H,3,5-6H2,1-2H3;2-5H2,1H3;2H,1H3/b;7-4+;;
InChIKeySHQQXFWGPNLEDH-SYVOYJLJSA-N
MW317.56 g/mol
LogP4.22
Rot. Bonds9

About acetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine

acetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine (PubChem CID 160837983) has the molecular formula C18H43N3O and a molecular weight of 317.56 g/mol. Its IUPAC name is acetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine.

Molecular Properties

Compound Nameacetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine
PubChem CID160837983
Molecular FormulaC18H43N3O
Molecular Weight317.56 g/mol
Exact Mass317.34
IUPAC Nameacetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine
SMILESC/C=N/CCCC.CC=O.CCCCN.CCCCNCC
InChIInChI=1S/C6H15N.C6H13N.C4H11N.C2H4O/c2*1-3-5-6-7-4-2;1-2-3-4-5;1-2-3/h7H,3-6H2,1-2H3;4H,3,5-6H2,1-2H3;2-5H2,1H3;2H,1H3/b;7-4+;;
InChIKeySHQQXFWGPNLEDH-SYVOYJLJSA-N
XLogP4.22
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine?
The IUPAC name of acetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine (CID 160837983) is acetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine.
What is the SMILES notation for acetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine?
The canonical SMILES for acetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine is C/C=N/CCCC.CC=O.CCCCN.CCCCNCC.
What is the InChIKey of acetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine?
The InChIKey is SHQQXFWGPNLEDH-SYVOYJLJSA-N. The full InChI is InChI=1S/C6H15N.C6H13N.C4H11N.C2H4O/c2*1-3-5-6-7-4-2;1-2-3-4-5;1-2-3/h7H,3-6H2,1-2H3;4H,3,5-6H2,1-2H3;2-5H2,1H3;2H,1H3/b;7-4+;;.
What are the key properties of acetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine?
acetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine has a molecular weight of 317.56 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;butan-1-amine;N-butylethanimine;N-ethylbutan-1-amine is sourced from PubChem (CID 160837983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).