[2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene

C26H30N2O2 — CID 155690779

IUPAC[2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene
SMILESCNc1ccccc1C(=O)c1ccccc1.Cc1ccccc1.O=CC1CCCN1
InChIInChI=1S/C14H13NO.C7H8.C5H9NO/c1-15-13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11;1-7-5-3-2-4-6-7;7-4-5-2-1-3-6-5/h2-10,15H,1H3;2-6H,1H3;4-6H,1-3H2
InChIKeyHTPWXWZLYWFZEQ-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.89
Rot. Bonds4

About [2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene

[2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene (PubChem CID 155690779) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is [2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene.

Molecular Properties

Compound Name[2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene
PubChem CID155690779
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name[2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene
SMILESCNc1ccccc1C(=O)c1ccccc1.Cc1ccccc1.O=CC1CCCN1
InChIInChI=1S/C14H13NO.C7H8.C5H9NO/c1-15-13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11;1-7-5-3-2-4-6-7;7-4-5-2-1-3-6-5/h2-10,15H,1H3;2-6H,1H3;4-6H,1-3H2
InChIKeyHTPWXWZLYWFZEQ-UHFFFAOYSA-N
XLogP4.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene?
The IUPAC name of [2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene (CID 155690779) is [2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene.
What is the SMILES notation for [2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene?
The canonical SMILES for [2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene is CNc1ccccc1C(=O)c1ccccc1.Cc1ccccc1.O=CC1CCCN1.
What is the InChIKey of [2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene?
The InChIKey is HTPWXWZLYWFZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO.C7H8.C5H9NO/c1-15-13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11;1-7-5-3-2-4-6-7;7-4-5-2-1-3-6-5/h2-10,15H,1H3;2-6H,1H3;4-6H,1-3H2.
What are the key properties of [2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene?
[2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene has a molecular weight of 402.54 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)phenyl]-phenylmethanone;pyrrolidine-2-carbaldehyde;toluene is sourced from PubChem (CID 155690779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).