N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C18H26ClNO2 — CID 154794434

IUPACN-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESClc1ccc(CCCNC2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C18H26ClNO2/c19-16-5-3-15(4-6-16)2-1-10-20-17-7-11-22-18(14-17)8-12-21-13-9-18/h3-6,17,20H,1-2,7-14H2
InChIKeyIFIJXOXBFABXCU-UHFFFAOYSA-N
MW323.86 g/mol
LogP3.59
Rot. Bonds5

About N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 154794434) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID154794434
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC NameN-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESClc1ccc(CCCNC2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C18H26ClNO2/c19-16-5-3-15(4-6-16)2-1-10-20-17-7-11-22-18(14-17)8-12-21-13-9-18/h3-6,17,20H,1-2,7-14H2
InChIKeyIFIJXOXBFABXCU-UHFFFAOYSA-N
XLogP3.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 53.59
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

(4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578536
N-(2-thiophen-2-ylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70727079
N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79899591
(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-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96576672
5-(1,9-dioxaspiro[5.5]undecan-4-ylamino)pentanamide
CID 106237589
N-(4-methoxybutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79894953
N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79897553
N-[2-(5-chlorothiophen-2-yl)ethyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 106046098
(4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96572091
4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile
CID 79902616
N-(2-pyridin-4-ylethyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79895848

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 154794434) is N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine is Clc1ccc(CCCNC2CCOC3(CCOCC3)C2)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is IFIJXOXBFABXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO2/c19-16-5-3-15(4-6-16)2-1-10-20-17-7-11-22-18(14-17)8-12-21-13-9-18/h3-6,17,20H,1-2,7-14H2.
What are the key properties of N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 323.86 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 154794434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).