4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal

C17H23N3O — CID 130219789

IUPAC4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
SMILESC=C(NC)C(CCC=O)N1Cc2cc(CN)ccc2C1=C
InChIInChI=1S/C17H23N3O/c1-12(19-3)17(5-4-8-21)20-11-15-9-14(10-18)6-7-16(15)13(20)2/h6-9,17,19H,1-2,4-5,10-11,18H2,3H3
InChIKeyVRUBRIJKYGZLQP-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.01
Rot. Bonds7

About 4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal

4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal (PubChem CID 130219789) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal.

Molecular Properties

Compound Name4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
PubChem CID130219789
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
SMILESC=C(NC)C(CCC=O)N1Cc2cc(CN)ccc2C1=C
InChIInChI=1S/C17H23N3O/c1-12(19-3)17(5-4-8-21)20-11-15-9-14(10-18)6-7-16(15)13(20)2/h6-9,17,19H,1-2,4-5,10-11,18H2,3H3
InChIKeyVRUBRIJKYGZLQP-UHFFFAOYSA-N
XLogP2.01
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal?
The IUPAC name of 4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal (CID 130219789) is 4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal.
What is the SMILES notation for 4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal?
The canonical SMILES for 4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal is C=C(NC)C(CCC=O)N1Cc2cc(CN)ccc2C1=C.
What is the InChIKey of 4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal?
The InChIKey is VRUBRIJKYGZLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12(19-3)17(5-4-8-21)20-11-15-9-14(10-18)6-7-16(15)13(20)2/h6-9,17,19H,1-2,4-5,10-11,18H2,3H3.
What are the key properties of 4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal?
4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal has a molecular weight of 285.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(aminomethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal is sourced from PubChem (CID 130219789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).