cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium

C16H22Cl2NO+ — CID 140667641

IUPACcyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium
SMILESOC(C[NH2+]C1CCC1)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C16H21Cl2NO/c17-13-6-5-11(9-14(13)18)16(7-2-8-16)15(20)10-19-12-3-1-4-12/h5-6,9,12,15,19-20H,1-4,7-8,10H2/p+1
InChIKeyRBNBCXOCKKEMGC-UHFFFAOYSA-O
MW315.26 g/mol
LogP2.89
Rot. Bonds5

About cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium

cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium (PubChem CID 140667641) has the molecular formula C16H22Cl2NO+ and a molecular weight of 315.26 g/mol. Its IUPAC name is cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium.

Molecular Properties

Compound Namecyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium
PubChem CID140667641
Molecular FormulaC16H22Cl2NO+
Molecular Weight315.26 g/mol
Exact Mass314.11
IUPAC Namecyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium
SMILESOC(C[NH2+]C1CCC1)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C16H21Cl2NO/c17-13-6-5-11(9-14(13)18)16(7-2-8-16)15(20)10-19-12-3-1-4-12/h5-6,9,12,15,19-20H,1-4,7-8,10H2/p+1
InChIKeyRBNBCXOCKKEMGC-UHFFFAOYSA-O
XLogP2.89
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium
CID 140667647
[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-diethylazanium
CID 144796606
1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-ethyl-4-methylpentan-1-ol chloride
CID 161293089
2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile
CID 19823670
4-amino-4-[1-(3,4-dichlorophenyl)cyclobutyl]butan-1-ol;hydrochloride
CID 19823772
5-[1-(3,4-dichlorophenyl)cyclobutyl]-5-(dimethylamino)pentane-1,2-diol
CID 19823817
1-cyclohexyl-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-methylmethanamine;hydrochloride
CID 13083211
8-[1-(3,4-dichlorophenyl)cyclobutyl]-8-(dimethylamino)octan-2-ol
CID 19823631
1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one
CID 19823701
(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
CID 121492395
tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate
CID 140608085
trans-(1S,3R)-3-(3,4-dichlorophenyl)-3-[1-(methylamino)ethyl]cyclohexan-1-ol
CID 69454668

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium?
The IUPAC name of cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium (CID 140667641) is cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium.
What is the SMILES notation for cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium?
The canonical SMILES for cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium is OC(C[NH2+]C1CCC1)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium?
The InChIKey is RBNBCXOCKKEMGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21Cl2NO/c17-13-6-5-11(9-14(13)18)16(7-2-8-16)15(20)10-19-12-3-1-4-12/h5-6,9,12,15,19-20H,1-4,7-8,10H2/p+1.
What are the key properties of cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium?
cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium has a molecular weight of 315.26 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium is sourced from PubChem (CID 140667641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).