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

C19H28ClNO3 — CID 96574016

IUPAC(4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCN(CCCOc1ccc(Cl)cc1)[C@@H]1CCOC2(CCOCC2)C1
InChIInChI=1S/C19H28ClNO3/c1-21(10-2-11-23-18-5-3-16(20)4-6-18)17-7-12-24-19(15-17)8-13-22-14-9-19/h3-6,17H,2,7-15H2,1H3/t17-/m1/s1
InChIKeyZGTCKHPFSQKEAS-QGZVFWFLSA-N
MW353.89 g/mol
LogP3.77
Rot. Bonds6

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

(4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96574016) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is (4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96574016
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Name(4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCN(CCCOc1ccc(Cl)cc1)[C@@H]1CCOC2(CCOCC2)C1
InChIInChI=1S/C19H28ClNO3/c1-21(10-2-11-23-18-5-3-16(20)4-6-18)17-7-12-24-19(15-17)8-13-22-14-9-19/h3-6,17H,2,7-15H2,1H3/t17-/m1/s1
InChIKeyZGTCKHPFSQKEAS-QGZVFWFLSA-N
XLogP3.77
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-Chlorophenoxy)pentyl]piperidine
CID 2843471
1-[3-(4-Chlorophenoxy)propyl]-4-methylpiperidine;hydrochloride
CID 45264579
4-(4-Chlorophenoxy)-4-methyl-1-(2-phenoxyethyl)piperidine
CID 121418538
1-[3-(4-Chlorophenoxy)propyl]-4-piperidino-piperidine
CID 44563702
1-[(2R)-4-(4-chlorophenoxy)butan-2-yl]-4-methylpiperidine;hydrochloride
CID 45260581
1-[(2R)-3-(4-chlorophenoxy)-2-methylpropyl]-4-methylpiperidine;hydrochloride
CID 45260606
1-[(3R)-3-(4-chlorophenoxy)butyl]-4-methylpiperidine;hydrochloride
CID 45260608
1-[(3S)-3-(4-chlorophenoxy)butyl]-4-methylpiperidine;hydrochloride
CID 45260615
1-[(2S)-4-(4-chlorophenoxy)butan-2-yl]-4-methylpiperidine;hydrochloride
CID 45260632
1-[(2S)-3-(4-chlorophenoxy)-2-methylpropyl]-4-methylpiperidine;hydrochloride
CID 45264514
1-[5-(4-Chlorophenoxy)pentyl]-4-methylpiperidine
CID 127038668
1-[6-(4-Chlorophenoxy)hexyl]-3-methylpiperidine
CID 127038684

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96574016) is (4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine is CN(CCCOc1ccc(Cl)cc1)[C@@H]1CCOC2(CCOCC2)C1.
What is the InChIKey of (4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is ZGTCKHPFSQKEAS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28ClNO3/c1-21(10-2-11-23-18-5-3-16(20)4-6-18)17-7-12-24-19(15-17)8-13-22-14-9-19/h3-6,17H,2,7-15H2,1H3/t17-/m1/s1.
What are the key properties of (4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine?
(4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 353.89 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96574016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).