3-phenylpropylazanium;N-(3-phenylpropyl)carbamate

C19H26N2O2 — CID 134690575

IUPAC3-phenylpropylazanium;N-(3-phenylpropyl)carbamate
SMILESO=C([O-])NCCCc1ccccc1.[NH3+]CCCc1ccccc1
InChIInChI=1S/C10H13NO2.C9H13N/c12-10(13)11-8-4-7-9-5-2-1-3-6-9;10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2,(H,12,13);1-3,5-6H,4,7-8,10H2
InChIKeyHHBWWQAPWOXPFS-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.41
Rot. Bonds7

About 3-phenylpropylazanium;N-(3-phenylpropyl)carbamate

3-phenylpropylazanium;N-(3-phenylpropyl)carbamate (PubChem CID 134690575) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-phenylpropylazanium;N-(3-phenylpropyl)carbamate.

Molecular Properties

Compound Name3-phenylpropylazanium;N-(3-phenylpropyl)carbamate
PubChem CID134690575
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name3-phenylpropylazanium;N-(3-phenylpropyl)carbamate
SMILESO=C([O-])NCCCc1ccccc1.[NH3+]CCCc1ccccc1
InChIInChI=1S/C10H13NO2.C9H13N/c12-10(13)11-8-4-7-9-5-2-1-3-6-9;10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2,(H,12,13);1-3,5-6H,4,7-8,10H2
InChIKeyHHBWWQAPWOXPFS-UHFFFAOYSA-N
XLogP1.41
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropylazanium;N-(3-phenylpropyl)carbamate?
The IUPAC name of 3-phenylpropylazanium;N-(3-phenylpropyl)carbamate (CID 134690575) is 3-phenylpropylazanium;N-(3-phenylpropyl)carbamate.
What is the SMILES notation for 3-phenylpropylazanium;N-(3-phenylpropyl)carbamate?
The canonical SMILES for 3-phenylpropylazanium;N-(3-phenylpropyl)carbamate is O=C([O-])NCCCc1ccccc1.[NH3+]CCCc1ccccc1.
What is the InChIKey of 3-phenylpropylazanium;N-(3-phenylpropyl)carbamate?
The InChIKey is HHBWWQAPWOXPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C9H13N/c12-10(13)11-8-4-7-9-5-2-1-3-6-9;10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2,(H,12,13);1-3,5-6H,4,7-8,10H2.
What are the key properties of 3-phenylpropylazanium;N-(3-phenylpropyl)carbamate?
3-phenylpropylazanium;N-(3-phenylpropyl)carbamate has a molecular weight of 314.43 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropylazanium;N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 134690575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).