1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde

C13H20N2O — CID 145012005

IUPAC1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde
SMILESNCC1=CCC(N2CCCC(C=O)C2)C=C1
InChIInChI=1S/C13H20N2O/c14-8-11-3-5-13(6-4-11)15-7-1-2-12(9-15)10-16/h3-5,10,12-13H,1-2,6-9,14H2
InChIKeyIVTBYTHMJZDPHQ-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.11
Rot. Bonds3

About 1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde

1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde (PubChem CID 145012005) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde
PubChem CID145012005
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde
SMILESNCC1=CCC(N2CCCC(C=O)C2)C=C1
InChIInChI=1S/C13H20N2O/c14-8-11-3-5-13(6-4-11)15-7-1-2-12(9-15)10-16/h3-5,10,12-13H,1-2,6-9,14H2
InChIKeyIVTBYTHMJZDPHQ-UHFFFAOYSA-N
XLogP1.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde (CID 145012005) is 1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde is NCC1=CCC(N2CCCC(C=O)C2)C=C1.
What is the InChIKey of 1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde?
The InChIKey is IVTBYTHMJZDPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c14-8-11-3-5-13(6-4-11)15-7-1-2-12(9-15)10-16/h3-5,10,12-13H,1-2,6-9,14H2.
What are the key properties of 1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde?
1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde has a molecular weight of 220.32 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)cyclohexa-2,4-dien-1-yl]piperidine-3-carbaldehyde is sourced from PubChem (CID 145012005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).