4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol

C23H30N2O3 — CID 144547521

IUPAC4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol
SMILESC/C=C/c1ccc(O)c(CO)c1.NCc1cccc(C2CCN(C=O)CC2)c1
InChIInChI=1S/C13H18N2O.C10H12O2/c14-9-11-2-1-3-13(8-11)12-4-6-15(10-16)7-5-12;1-2-3-8-4-5-10(12)9(6-8)7-11/h1-3,8,10,12H,4-7,9,14H2;2-6,11-12H,7H2,1H3/b;3-2+
InChIKeySQHFZDHABCRPIN-ZPYUXNTASA-N
MW382.50 g/mol
LogP3.40
Rot. Bonds5

About 4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol

4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol (PubChem CID 144547521) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol
PubChem CID144547521
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol
SMILESC/C=C/c1ccc(O)c(CO)c1.NCc1cccc(C2CCN(C=O)CC2)c1
InChIInChI=1S/C13H18N2O.C10H12O2/c14-9-11-2-1-3-13(8-11)12-4-6-15(10-16)7-5-12;1-2-3-8-4-5-10(12)9(6-8)7-11/h1-3,8,10,12H,4-7,9,14H2;2-6,11-12H,7H2,1H3/b;3-2+
InChIKeySQHFZDHABCRPIN-ZPYUXNTASA-N
XLogP3.40
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123347022
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123980055
(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 52933710
4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol
CID 118121003
4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide
CID 67116038
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one
CID 74066906
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 23587338
4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-hydroxybenzamide
CID 67115123
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-5-phenylpentan-1-one
CID 23587223
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 23587168

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol?
The IUPAC name of 4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol (CID 144547521) is 4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol is C/C=C/c1ccc(O)c(CO)c1.NCc1cccc(C2CCN(C=O)CC2)c1.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol?
The InChIKey is SQHFZDHABCRPIN-ZPYUXNTASA-N. The full InChI is InChI=1S/C13H18N2O.C10H12O2/c14-9-11-2-1-3-13(8-11)12-4-6-15(10-16)7-5-12;1-2-3-8-4-5-10(12)9(6-8)7-11/h1-3,8,10,12H,4-7,9,14H2;2-6,11-12H,7H2,1H3/b;3-2+.
What are the key properties of 4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol?
4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol has a molecular weight of 382.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]piperidine-1-carbaldehyde;2-(hydroxymethyl)-4-[(E)-prop-1-enyl]phenol is sourced from PubChem (CID 144547521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).