1-(4-aminoanilino)-3-hydroxypropan-2-one

C9H12N2O2 — CID 91371398

IUPAC1-(4-aminoanilino)-3-hydroxypropan-2-one
SMILESNc1ccc(NCC(=O)CO)cc1
InChIInChI=1S/C9H12N2O2/c10-7-1-3-8(4-2-7)11-5-9(13)6-12/h1-4,11-12H,5-6,10H2
InChIKeyVPACTQCDEUXMIG-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.24
Rot. Bonds4

About 1-(4-aminoanilino)-3-hydroxypropan-2-one

1-(4-aminoanilino)-3-hydroxypropan-2-one (PubChem CID 91371398) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-(4-aminoanilino)-3-hydroxypropan-2-one.

Molecular Properties

Compound Name1-(4-aminoanilino)-3-hydroxypropan-2-one
PubChem CID91371398
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-(4-aminoanilino)-3-hydroxypropan-2-one
SMILESNc1ccc(NCC(=O)CO)cc1
InChIInChI=1S/C9H12N2O2/c10-7-1-3-8(4-2-7)11-5-9(13)6-12/h1-4,11-12H,5-6,10H2
InChIKeyVPACTQCDEUXMIG-UHFFFAOYSA-N
XLogP0.24
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(Phenylamino)propan-1-ol
CID 410467
3-(N-Phenylamino)-1,2-propanediol
CID 91551
HC Green No. 1
CID 104094
2-(Phenylamino)acetaldehyde
CID 23509982
3-[(4-Nitrophenyl)amino]propan-1-ol
CID 522860
1-(4-Aminophenyl)piperidin-4-ol
CID 16792107
Phenylisoserine
CID 18363976
N-(2-hydroxyethyl)-N'-phenylethanediamide
CID 2249822
2-((4-Aminophenyl)amino)ethanol
CID 9429889
2-({4-[(2-Hydroxyethyl)amino]phenyl}amino)ethan-1-ol
CID 10313530
1-Anilinopropan-2-one
CID 12401214
4-Anilino-butan-2-ol
CID 13155991

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminoanilino)-3-hydroxypropan-2-one?
The IUPAC name of 1-(4-aminoanilino)-3-hydroxypropan-2-one (CID 91371398) is 1-(4-aminoanilino)-3-hydroxypropan-2-one.
What is the SMILES notation for 1-(4-aminoanilino)-3-hydroxypropan-2-one?
The canonical SMILES for 1-(4-aminoanilino)-3-hydroxypropan-2-one is Nc1ccc(NCC(=O)CO)cc1.
What is the InChIKey of 1-(4-aminoanilino)-3-hydroxypropan-2-one?
The InChIKey is VPACTQCDEUXMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-7-1-3-8(4-2-7)11-5-9(13)6-12/h1-4,11-12H,5-6,10H2.
What are the key properties of 1-(4-aminoanilino)-3-hydroxypropan-2-one?
1-(4-aminoanilino)-3-hydroxypropan-2-one has a molecular weight of 180.21 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoanilino)-3-hydroxypropan-2-one is sourced from PubChem (CID 91371398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).