(4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine

C19H29NO2 — CID 96578536

IUPAC(4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc(CCCCN[C@@H]2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C19H29NO2/c1-2-6-17(7-3-1)8-4-5-12-20-18-9-13-22-19(16-18)10-14-21-15-11-19/h1-3,6-7,18,20H,4-5,8-16H2/t18-/m1/s1
InChIKeySDULIYBGRVZIRI-GOSISDBHSA-N
MW303.45 g/mol
LogP3.33
Rot. Bonds6

About (4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine

(4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96578536) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96578536
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc(CCCCN[C@@H]2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C19H29NO2/c1-2-6-17(7-3-1)8-4-5-12-20-18-9-13-22-19(16-18)10-14-21-15-11-19/h1-3,6-7,18,20H,4-5,8-16H2/t18-/m1/s1
InChIKeySDULIYBGRVZIRI-GOSISDBHSA-N
XLogP3.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.33
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

N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 154794434
N-(4-phenylbutyl)oxan-4-amine
CID 115651772
N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79897783
N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79899591
N-(2-thiophen-2-ylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70727079
N-(4-methoxybutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79894953
5-(1,9-dioxaspiro[5.5]undecan-4-ylamino)pentanamide
CID 106237589
(4S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96576672
(4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96576671
(4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96575038
N-phenyl-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79897459
2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one
CID 70705601

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96578536) is (4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine is c1ccc(CCCCN[C@@H]2CCOC3(CCOCC3)C2)cc1.
What is the InChIKey of (4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is SDULIYBGRVZIRI-GOSISDBHSA-N. The full InChI is InChI=1S/C19H29NO2/c1-2-6-17(7-3-1)8-4-5-12-20-18-9-13-22-19(16-18)10-14-21-15-11-19/h1-3,6-7,18,20H,4-5,8-16H2/t18-/m1/s1.
What are the key properties of (4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
(4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 303.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96578536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).