[4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride

C9H12ClNO3 — CID 171616803

IUPAC[4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride
SMILESCl.NCCc1ccc(OC(=O)O)cc1
InChIInChI=1S/C9H11NO3.ClH/c10-6-5-7-1-3-8(4-2-7)13-9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
InChIKeyCNCFLFHPDPKWHI-UHFFFAOYSA-N
MW217.65 g/mol
LogP1.67
Rot. Bonds3

About [4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride

[4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride (PubChem CID 171616803) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is [4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride.

Molecular Properties

Compound Name[4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride
PubChem CID171616803
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Name[4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride
SMILESCl.NCCc1ccc(OC(=O)O)cc1
InChIInChI=1S/C9H11NO3.ClH/c10-6-5-7-1-3-8(4-2-7)13-9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
InChIKeyCNCFLFHPDPKWHI-UHFFFAOYSA-N
XLogP1.67
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 51.67
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-(aminomethyl)phenyl] hydrogen carbonate
CID 140909552
[4-(2-aminoethyl)phenyl] N-ethylcarbamate
CID 79337248
2-[4-(2-aminoethyl)phenyl]ethanamine;hydrochloride
CID 68536204
[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate
CID 24853967
[4-(2-aminoethyl)phenyl] N-propylcarbamate
CID 79338383
5-[4-(2-aminoethyl)phenoxy]pentanamide
CID 114281504
2-[4-(2-aminoethyl)phenyl]acetamide
CID 70268423
[4-(2-aminoethyl)phenyl]-phenylmethanone
CID 14368635
4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830
4-(2-aminoethyl)benzamide;hydrochloride
CID 23071598
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
[4-[(4-chlorophenyl)methoxy]phenyl] hydrogen carbonate
CID 146594775

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride?
The IUPAC name of [4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride (CID 171616803) is [4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride.
What is the SMILES notation for [4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride?
The canonical SMILES for [4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride is Cl.NCCc1ccc(OC(=O)O)cc1.
What is the InChIKey of [4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride?
The InChIKey is CNCFLFHPDPKWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.ClH/c10-6-5-7-1-3-8(4-2-7)13-9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H.
What are the key properties of [4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride?
[4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride has a molecular weight of 217.65 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride is sourced from PubChem (CID 171616803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).