4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol

C20H29ClN2O — CID 44522114

IUPAC4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCC2(CCCN(CC3CCC3)C2)C1
InChIInChI=1S/C20H29ClN2O/c21-18-5-6-19(24)17(11-18)13-23-10-8-20(15-23)7-2-9-22(14-20)12-16-3-1-4-16/h5-6,11,16,24H,1-4,7-10,12-15H2
InChIKeyXDVLUGIHLNCEQS-UHFFFAOYSA-N
MW348.92 g/mol
LogP4.13
Rot. Bonds4

About 4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol

4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol (PubChem CID 44522114) has the molecular formula C20H29ClN2O and a molecular weight of 348.92 g/mol. Its IUPAC name is 4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol
PubChem CID44522114
Molecular FormulaC20H29ClN2O
Molecular Weight348.92 g/mol
Exact Mass348.20
IUPAC Name4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCC2(CCCN(CC3CCC3)C2)C1
InChIInChI=1S/C20H29ClN2O/c21-18-5-6-19(24)17(11-18)13-23-10-8-20(15-23)7-2-9-22(14-20)12-16-3-1-4-16/h5-6,11,16,24H,1-4,7-10,12-15H2
InChIKeyXDVLUGIHLNCEQS-UHFFFAOYSA-N
XLogP4.13
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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4-Chloro-2-{[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]methyl}phenol
CID 45245944
Cambridge id 5426615
CID 3574236
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4-Chloro-2-(morpholin-4-ylmethyl)phenol
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CID 408540

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol (CID 44522114) is 4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol is Oc1ccc(Cl)cc1CN1CCC2(CCCN(CC3CCC3)C2)C1.
What is the InChIKey of 4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol?
The InChIKey is XDVLUGIHLNCEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O/c21-18-5-6-19(24)17(11-18)13-23-10-8-20(15-23)7-2-9-22(14-20)12-16-3-1-4-16/h5-6,11,16,24H,1-4,7-10,12-15H2.
What are the key properties of 4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol?
4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol has a molecular weight of 348.92 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol is sourced from PubChem (CID 44522114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).