azane;4-chloro-1-methylpiperidine;hydrate

C6H17ClN2O — CID 174420650

IUPACazane;4-chloro-1-methylpiperidine;hydrate
SMILESCN1CCC(Cl)CC1.N.O
InChIInChI=1S/C6H12ClN.H3N.H2O/c1-8-4-2-6(7)3-5-8;;/h6H,2-5H2,1H3;1H3;1H2
InChIKeyBBGVFWROUVPNKF-UHFFFAOYSA-N
MW168.67 g/mol
LogP0.66
Rot. Bonds

About azane;4-chloro-1-methylpiperidine;hydrate

azane;4-chloro-1-methylpiperidine;hydrate (PubChem CID 174420650) has the molecular formula C6H17ClN2O and a molecular weight of 168.67 g/mol. Its IUPAC name is azane;4-chloro-1-methylpiperidine;hydrate.

Molecular Properties

Compound Nameazane;4-chloro-1-methylpiperidine;hydrate
PubChem CID174420650
Molecular FormulaC6H17ClN2O
Molecular Weight168.67 g/mol
Exact Mass168.10
IUPAC Nameazane;4-chloro-1-methylpiperidine;hydrate
SMILESCN1CCC(Cl)CC1.N.O
InChIInChI=1S/C6H12ClN.H3N.H2O/c1-8-4-2-6(7)3-5-8;;/h6H,2-5H2,1H3;1H3;1H2
InChIKeyBBGVFWROUVPNKF-UHFFFAOYSA-N
XLogP0.66
TPSA69.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.67
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methylpiperidine-4-carboxylic acid;hydrate
CID 69434793
1-(1-methylpiperidin-4-yl)ethanone;hydrochloride
CID 86346241
(4R)-1,4,5-trimethylazepane
CID 89169089
methane;1-methyl-4-(1-methylpiperidin-4-yl)piperidine
CID 158947160
1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride
CID 159086943
2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one
CID 116863811
ethane;1-methylpiperidine-4-carbothioic S-acid
CID 142071667
1-methylpiperidine-4-carbonitrile
CID 11789206
N,1-dimethylpiperidine-4-carboxamide;ethane
CID 156719814
cycloheptyl-(1-methylpiperidin-4-yl)methanone
CID 144802313
(5S)-1,5-dimethyl-1,4-diazepane
CID 93492381
2-(1-methylpiperidin-4-yl)acetyl chloride
CID 13282022

Frequently Asked Questions

What is the IUPAC name of azane;4-chloro-1-methylpiperidine;hydrate?
The IUPAC name of azane;4-chloro-1-methylpiperidine;hydrate (CID 174420650) is azane;4-chloro-1-methylpiperidine;hydrate.
What is the SMILES notation for azane;4-chloro-1-methylpiperidine;hydrate?
The canonical SMILES for azane;4-chloro-1-methylpiperidine;hydrate is CN1CCC(Cl)CC1.N.O.
What is the InChIKey of azane;4-chloro-1-methylpiperidine;hydrate?
The InChIKey is BBGVFWROUVPNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClN.H3N.H2O/c1-8-4-2-6(7)3-5-8;;/h6H,2-5H2,1H3;1H3;1H2.
What are the key properties of azane;4-chloro-1-methylpiperidine;hydrate?
azane;4-chloro-1-methylpiperidine;hydrate has a molecular weight of 168.67 g/mol, XLogP of 0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-chloro-1-methylpiperidine;hydrate is sourced from PubChem (CID 174420650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).