N-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine

C17H25NO2 — CID 11231190

IUPACN-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine
SMILESc1ccc(CNCCCC2CCCC23OCCO3)cc1
InChIInChI=1S/C17H25NO2/c1-2-6-15(7-3-1)14-18-11-5-9-16-8-4-10-17(16)19-12-13-20-17/h1-3,6-7,16,18H,4-5,8-14H2
InChIKeyPKBJRIFJZWWCNY-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.10
Rot. Bonds6

About N-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine

N-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine (PubChem CID 11231190) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine
PubChem CID11231190
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC NameN-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine
SMILESc1ccc(CNCCCC2CCCC23OCCO3)cc1
InChIInChI=1S/C17H25NO2/c1-2-6-15(7-3-1)14-18-11-5-9-16-8-4-10-17(16)19-12-13-20-17/h1-3,6-7,16,18H,4-5,8-14H2
InChIKeyPKBJRIFJZWWCNY-UHFFFAOYSA-N
XLogP3.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine?
The IUPAC name of N-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine (CID 11231190) is N-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine?
The canonical SMILES for N-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine is c1ccc(CNCCCC2CCCC23OCCO3)cc1.
What is the InChIKey of N-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine?
The InChIKey is PKBJRIFJZWWCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-6-15(7-3-1)14-18-11-5-9-16-8-4-10-17(16)19-12-13-20-17/h1-3,6-7,16,18H,4-5,8-14H2.
What are the key properties of N-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine?
N-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine has a molecular weight of 275.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(1,4-dioxaspiro[4.4]nonan-9-yl)propan-1-amine is sourced from PubChem (CID 11231190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).