[3-amino-4-(propylamino)phenyl]methyl acetate

C12H18N2O2 — CID 14518386

IUPAC[3-amino-4-(propylamino)phenyl]methyl acetate
SMILESCCCNc1ccc(COC(C)=O)cc1N
InChIInChI=1S/C12H18N2O2/c1-3-6-14-12-5-4-10(7-11(12)13)8-16-9(2)15/h4-5,7,14H,3,6,8,13H2,1-2H3
InChIKeyHKWJAYPQZORGDX-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.15
Rot. Bonds5

About [3-amino-4-(propylamino)phenyl]methyl acetate

[3-amino-4-(propylamino)phenyl]methyl acetate (PubChem CID 14518386) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is [3-amino-4-(propylamino)phenyl]methyl acetate.

Molecular Properties

Compound Name[3-amino-4-(propylamino)phenyl]methyl acetate
PubChem CID14518386
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name[3-amino-4-(propylamino)phenyl]methyl acetate
SMILESCCCNc1ccc(COC(C)=O)cc1N
InChIInChI=1S/C12H18N2O2/c1-3-6-14-12-5-4-10(7-11(12)13)8-16-9(2)15/h4-5,7,14H,3,6,8,13H2,1-2H3
InChIKeyHKWJAYPQZORGDX-UHFFFAOYSA-N
XLogP2.15
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.15
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

3-amino-4-(propylamino)phenol
CID 166450854
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
(4-fluoro-3-hydroxyphenyl)methyl acetate
CID 130354561
4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine
CID 82502920
(4-hydrazinylphenyl)methyl acetate
CID 123892480
propyl 5-amino-2-(propylamino)benzoate
CID 100638070
benzyl acetate;N-ethenylpropan-1-amine
CID 161342303
(4-propoxyphenyl)methyl acetate
CID 150263336
CID 90816966
CID 90816966
ethane;2-N-propylbenzene-1,2-diamine
CID 91196578
(4-fluorophenyl)methyl acetate
CID 14793785

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(propylamino)phenyl]methyl acetate?
The IUPAC name of [3-amino-4-(propylamino)phenyl]methyl acetate (CID 14518386) is [3-amino-4-(propylamino)phenyl]methyl acetate.
What is the SMILES notation for [3-amino-4-(propylamino)phenyl]methyl acetate?
The canonical SMILES for [3-amino-4-(propylamino)phenyl]methyl acetate is CCCNc1ccc(COC(C)=O)cc1N.
What is the InChIKey of [3-amino-4-(propylamino)phenyl]methyl acetate?
The InChIKey is HKWJAYPQZORGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-6-14-12-5-4-10(7-11(12)13)8-16-9(2)15/h4-5,7,14H,3,6,8,13H2,1-2H3.
What are the key properties of [3-amino-4-(propylamino)phenyl]methyl acetate?
[3-amino-4-(propylamino)phenyl]methyl acetate has a molecular weight of 222.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(propylamino)phenyl]methyl acetate is sourced from PubChem (CID 14518386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).