[4-(aminomethyl)phenyl] hydrogen carbonate

C8H9NO3 — CID 140909552

IUPAC[4-(aminomethyl)phenyl] hydrogen carbonate
SMILESNCc1ccc(OC(=O)O)cc1
InChIInChI=1S/C8H9NO3/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKeyYWEQMTRGEOPDGV-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.20
Rot. Bonds2

About [4-(aminomethyl)phenyl] hydrogen carbonate

[4-(aminomethyl)phenyl] hydrogen carbonate (PubChem CID 140909552) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl] hydrogen carbonate
PubChem CID140909552
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name[4-(aminomethyl)phenyl] hydrogen carbonate
SMILESNCc1ccc(OC(=O)O)cc1
InChIInChI=1S/C8H9NO3/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKeyYWEQMTRGEOPDGV-UHFFFAOYSA-N
XLogP1.20
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride
CID 171616803
[4-(aminomethyl)phenyl] 2-oxoacetate
CID 174371182
bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate
CID 140708041
[4-(aminomethyl)phenyl] propanoate
CID 23063742
(4-carbamoylphenyl) 4-(aminomethyl)benzoate
CID 166334939
[4-(aminomethyl)phenyl] oxirane-2-carboxylate
CID 174870874
[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
CID 174436412
[4-(aminomethyl)phenyl] 2-acetyloxypropanoate
CID 91155705
[4-(aminomethyl)phenyl] naphthalen-2-yl carbonate
CID 86295383
[4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate
CID 70558377
[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane
CID 144735667
(4-methylphenyl) hydrogen carbonate
CID 19016637

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl] hydrogen carbonate?
The IUPAC name of [4-(aminomethyl)phenyl] hydrogen carbonate (CID 140909552) is [4-(aminomethyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [4-(aminomethyl)phenyl] hydrogen carbonate?
The canonical SMILES for [4-(aminomethyl)phenyl] hydrogen carbonate is NCc1ccc(OC(=O)O)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl] hydrogen carbonate?
The InChIKey is YWEQMTRGEOPDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,5,9H2,(H,10,11).
What are the key properties of [4-(aminomethyl)phenyl] hydrogen carbonate?
[4-(aminomethyl)phenyl] hydrogen carbonate has a molecular weight of 167.16 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 140909552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).