(4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone

C13H19N3O2 — CID 141370484

IUPAC(4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2ccc(N)cc2)C(CO)C1
InChIInChI=1S/C13H19N3O2/c1-15-6-7-16(12(8-15)9-17)13(18)10-2-4-11(14)5-3-10/h2-5,12,17H,6-9,14H2,1H3
InChIKeyQKVYXVOSIAXIMG-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.02
Rot. Bonds2

About (4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone

(4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone (PubChem CID 141370484) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
PubChem CID141370484
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2ccc(N)cc2)C(CO)C1
InChIInChI=1S/C13H19N3O2/c1-15-6-7-16(12(8-15)9-17)13(18)10-2-4-11(14)5-3-10/h2-5,12,17H,6-9,14H2,1H3
InChIKeyQKVYXVOSIAXIMG-UHFFFAOYSA-N
XLogP0.02
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70729164
4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide
CID 166628741
[2-(aminomethyl)-4-methylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 80504994
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 80504967
4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 167745067
4-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
CID 63884571
[3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 95867561
(4-aminophenyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63603575
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80505001
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 80504960
[2-(aminomethyl)-4-methylpiperazin-1-yl]-quinoxalin-6-ylmethanone
CID 80503980
[2-(aminomethyl)piperidin-1-yl]-(4-aminophenyl)methanone
CID 122080310

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone (CID 141370484) is (4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone is CN1CCN(C(=O)c2ccc(N)cc2)C(CO)C1.
What is the InChIKey of (4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The InChIKey is QKVYXVOSIAXIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15-6-7-16(12(8-15)9-17)13(18)10-2-4-11(14)5-3-10/h2-5,12,17H,6-9,14H2,1H3.
What are the key properties of (4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
(4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone has a molecular weight of 249.31 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 141370484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).