2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride

C15H21Cl2N3O2 — CID 120907158

IUPAC2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN2CCC3(CCNCC3)C2)c(Cl)c1
InChIInChI=1S/C15H20ClN3O2.ClH/c16-14-9-13(19(20)21)2-1-12(14)10-18-8-5-15(11-18)3-6-17-7-4-15;/h1-2,9,17H,3-8,10-11H2;1H
InChIKeyPITLWUMCEUWGQJ-UHFFFAOYSA-N
MW346.26 g/mol
LogP3.25
Rot. Bonds3

About 2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride

2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride (PubChem CID 120907158) has the molecular formula C15H21Cl2N3O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
PubChem CID120907158
Molecular FormulaC15H21Cl2N3O2
Molecular Weight346.26 g/mol
Exact Mass345.10
IUPAC Name2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN2CCC3(CCNCC3)C2)c(Cl)c1
InChIInChI=1S/C15H20ClN3O2.ClH/c16-14-9-13(19(20)21)2-1-12(14)10-18-8-5-15(11-18)3-6-17-7-4-15;/h1-2,9,17H,3-8,10-11H2;1H
InChIKeyPITLWUMCEUWGQJ-UHFFFAOYSA-N
XLogP3.25
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 82038699
1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine
CID 174561266
2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908226
2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
CID 120907960
2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
CID 63336937
2-[(3-chloro-2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane
CID 120906452
1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
CID 171365172
2-[(4-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906918
2-[(4-chloro-2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908384
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
CID 62022542
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride?
The IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride (CID 120907158) is 2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride?
The canonical SMILES for 2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride is Cl.O=[N+]([O-])c1ccc(CN2CCC3(CCNCC3)C2)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride?
The InChIKey is PITLWUMCEUWGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2.ClH/c16-14-9-13(19(20)21)2-1-12(14)10-18-8-5-15(11-18)3-6-17-7-4-15;/h1-2,9,17H,3-8,10-11H2;1H.
What are the key properties of 2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride?
2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride has a molecular weight of 346.26 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride is sourced from PubChem (CID 120907158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).