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

C16H22Cl2NO+ — CID 140667647

IUPAC[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium
SMILESCC1([NH2+]CC(O)C2(c3ccc(Cl)c(Cl)c3)CCC2)CC1
InChIInChI=1S/C16H21Cl2NO/c1-15(7-8-15)19-10-14(20)16(5-2-6-16)11-3-4-12(17)13(18)9-11/h3-4,9,14,19-20H,2,5-8,10H2,1H3/p+1
InChIKeyYVKPMOVGNUMSCQ-UHFFFAOYSA-O
MW315.26 g/mol
LogP2.89
Rot. Bonds5

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

[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium (PubChem CID 140667647) has the molecular formula C16H22Cl2NO+ and a molecular weight of 315.26 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium
PubChem CID140667647
Molecular FormulaC16H22Cl2NO+
Molecular Weight315.26 g/mol
Exact Mass314.11
IUPAC Name[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium
SMILESCC1([NH2+]CC(O)C2(c3ccc(Cl)c(Cl)c3)CCC2)CC1
InChIInChI=1S/C16H21Cl2NO/c1-15(7-8-15)19-10-14(20)16(5-2-6-16)11-3-4-12(17)13(18)9-11/h3-4,9,14,19-20H,2,5-8,10H2,1H3/p+1
InChIKeyYVKPMOVGNUMSCQ-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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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium (CID 140667647) is [2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium is CC1([NH2+]CC(O)C2(c3ccc(Cl)c(Cl)c3)CCC2)CC1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium?
The InChIKey is YVKPMOVGNUMSCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21Cl2NO/c1-15(7-8-15)19-10-14(20)16(5-2-6-16)11-3-4-12(17)13(18)9-11/h3-4,9,14,19-20H,2,5-8,10H2,1H3/p+1.
What are the key properties of [2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium?
[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)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 [2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]-(1-methylcyclopropyl)azanium is sourced from PubChem (CID 140667647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).