4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde

C18H27N3O — CID 142248602

IUPAC4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde
SMILESCN(CC1CCN(C=O)CC1)C1CCc2ccc(N)cc2C1
InChIInChI=1S/C18H27N3O/c1-20(12-14-6-8-21(13-22)9-7-14)18-5-3-15-2-4-17(19)10-16(15)11-18/h2,4,10,13-14,18H,3,5-9,11-12,19H2,1H3
InChIKeyNHLPMRLVFTXVMO-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.93
Rot. Bonds4

About 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde

4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde (PubChem CID 142248602) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde
PubChem CID142248602
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde
SMILESCN(CC1CCN(C=O)CC1)C1CCc2ccc(N)cc2C1
InChIInChI=1S/C18H27N3O/c1-20(12-14-6-8-21(13-22)9-7-14)18-5-3-15-2-4-17(19)10-16(15)11-18/h2,4,10,13-14,18H,3,5-9,11-12,19H2,1H3
InChIKeyNHLPMRLVFTXVMO-UHFFFAOYSA-N
XLogP1.93
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde (CID 142248602) is 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde is CN(CC1CCN(C=O)CC1)C1CCc2ccc(N)cc2C1.
What is the InChIKey of 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde?
The InChIKey is NHLPMRLVFTXVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-20(12-14-6-8-21(13-22)9-7-14)18-5-3-15-2-4-17(19)10-16(15)11-18/h2,4,10,13-14,18H,3,5-9,11-12,19H2,1H3.
What are the key properties of 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde?
4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde has a molecular weight of 301.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 142248602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).