1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone

C14H21N3O — CID 121326315

IUPAC1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cccc(N)c2CN)CC1
InChIInChI=1S/C14H21N3O/c1-10(18)17-7-5-11(6-8-17)12-3-2-4-14(16)13(12)9-15/h2-4,11H,5-9,15-16H2,1H3
InChIKeyNURLDJPIAHAWGQ-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.45
Rot. Bonds2

About 1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone

1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone (PubChem CID 121326315) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone
PubChem CID121326315
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cccc(N)c2CN)CC1
InChIInChI=1S/C14H21N3O/c1-10(18)17-7-5-11(6-8-17)12-3-2-4-14(16)13(12)9-15/h2-4,11H,5-9,15-16H2,1H3
InChIKeyNURLDJPIAHAWGQ-UHFFFAOYSA-N
XLogP1.45
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-aminophenyl)piperidin-1-yl]-3-methoxypropan-1-one
CID 170456860
1-[4-(2-chloro-3-pyridinyl)piperidin-1-yl]ethanone
CID 126758698
1-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]ethanone
CID 156722332
1-[4-(4-chloro-2-hydroxyphenyl)piperidin-1-yl]ethanone
CID 140512858
1-[4-[3-(aminomethyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 175662745
4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylic acid
CID 69142231
2-(aminomethyl)benzene-1,3-diamine
CID 18451650
1-[4-(2-aminoquinazolin-4-yl)piperidin-1-yl]ethanone
CID 15428776
1-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]ethanone
CID 18751552
1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone
CID 79516677
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
3-(oxan-4-yl)-2-propylaniline
CID 156732824

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone (CID 121326315) is 1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cccc(N)c2CN)CC1.
What is the InChIKey of 1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone?
The InChIKey is NURLDJPIAHAWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10(18)17-7-5-11(6-8-17)12-3-2-4-14(16)13(12)9-15/h2-4,11H,5-9,15-16H2,1H3.
What are the key properties of 1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone?
1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone has a molecular weight of 247.34 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 121326315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).