3-phenylpropyl diazinane-1-carboxylate

C14H20N2O2 — CID 71377936

IUPAC3-phenylpropyl diazinane-1-carboxylate
SMILESO=C(OCCCc1ccccc1)N1CCCCN1
InChIInChI=1S/C14H20N2O2/c17-14(16-11-5-4-10-15-16)18-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,15H,4-6,9-12H2
InChIKeyMSFZVNAINMWEBJ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.36
Rot. Bonds4

About 3-phenylpropyl diazinane-1-carboxylate

3-phenylpropyl diazinane-1-carboxylate (PubChem CID 71377936) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-phenylpropyl diazinane-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl diazinane-1-carboxylate
PubChem CID71377936
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-phenylpropyl diazinane-1-carboxylate
SMILESO=C(OCCCc1ccccc1)N1CCCCN1
InChIInChI=1S/C14H20N2O2/c17-14(16-11-5-4-10-15-16)18-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,15H,4-6,9-12H2
InChIKeyMSFZVNAINMWEBJ-UHFFFAOYSA-N
XLogP2.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-phenylethyl)diazinane-1-carboxamide
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bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
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4-phenylbutyl 2-oxopyridine-1-carboxylate
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(2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid
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bis(3-phenylpropyl) hexanedioate
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8-piperidin-1-yloctyl N-(4-phenylbutyl)carbamate
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5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one
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5-piperidin-1-ylpentyl N-(4-phenylbutyl)carbamate
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3-phenylpropyl indole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl diazinane-1-carboxylate?
The IUPAC name of 3-phenylpropyl diazinane-1-carboxylate (CID 71377936) is 3-phenylpropyl diazinane-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl diazinane-1-carboxylate?
The canonical SMILES for 3-phenylpropyl diazinane-1-carboxylate is O=C(OCCCc1ccccc1)N1CCCCN1.
What is the InChIKey of 3-phenylpropyl diazinane-1-carboxylate?
The InChIKey is MSFZVNAINMWEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c17-14(16-11-5-4-10-15-16)18-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,15H,4-6,9-12H2.
What are the key properties of 3-phenylpropyl diazinane-1-carboxylate?
3-phenylpropyl diazinane-1-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl diazinane-1-carboxylate is sourced from PubChem (CID 71377936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).