1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride

C21H23Cl5N2O — CID 159475242

IUPAC1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride
SMILESCl.NC(=O)C1(c2c(Cl)cccc2Cl)CCC1.NC1(c2c(Cl)cccc2Cl)CCC1
InChIInChI=1S/C11H11Cl2NO.C10H11Cl2N.ClH/c12-7-3-1-4-8(13)9(7)11(10(14)15)5-2-6-11;11-7-3-1-4-8(12)9(7)10(13)5-2-6-10;/h1,3-4H,2,5-6H2,(H2,14,15);1,3-4H,2,5-6,13H2;1H
InChIKeyLWQQOLHCRUVDQS-UHFFFAOYSA-N
MW496.69 g/mol
LogP6.65
Rot. Bonds3

About 1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride

1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride (PubChem CID 159475242) has the molecular formula C21H23Cl5N2O and a molecular weight of 496.69 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride
PubChem CID159475242
Molecular FormulaC21H23Cl5N2O
Molecular Weight496.69 g/mol
Exact Mass494.03
IUPAC Name1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride
SMILESCl.NC(=O)C1(c2c(Cl)cccc2Cl)CCC1.NC1(c2c(Cl)cccc2Cl)CCC1
InChIInChI=1S/C11H11Cl2NO.C10H11Cl2N.ClH/c12-7-3-1-4-8(13)9(7)11(10(14)15)5-2-6-11;11-7-3-1-4-8(12)9(7)10(13)5-2-6-10;/h1,3-4H,2,5-6H2,(H2,14,15);1,3-4H,2,5-6,13H2;1H
InChIKeyLWQQOLHCRUVDQS-UHFFFAOYSA-N
XLogP6.65
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-2-fluorophenyl)cyclobutan-1-amine;1-(3-chloro-2-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride
CID 158493819
1-(3-chloro-2-fluorophenyl)cyclopropane-1-carboxamide
CID 89184004
2-(1-aminocyclopentyl)-6-chlorophenol
CID 131350484
1-amino-5-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83911210
1-(2,6-dichloro-3-fluorophenyl)cyclopropane-1-carboxamide
CID 141447851
1-(2-bromo-6-chlorophenyl)cyclobutane-1-carboxylic acid
CID 117467914
2-(2,6-dichlorophenyl)spiro[3.4]octan-2-amine
CID 65003315
1-(2,3-dichlorophenyl)cyclopentan-1-amine
CID 62788667
1-phenylcyclopentane-1-carboxamide;dihydrochloride
CID 142770378
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
1-(4-methoxyphenyl)cyclobutan-1-amine;1-(4-methoxyphenyl)cyclobutane-1-carboxamide;hydrochloride
CID 158410328
5-(2,6-dichlorophenyl)spiro[2.3]hexane-5-carboxylic acid
CID 65008169

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride?
The IUPAC name of 1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride (CID 159475242) is 1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride?
The canonical SMILES for 1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride is Cl.NC(=O)C1(c2c(Cl)cccc2Cl)CCC1.NC1(c2c(Cl)cccc2Cl)CCC1.
What is the InChIKey of 1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride?
The InChIKey is LWQQOLHCRUVDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO.C10H11Cl2N.ClH/c12-7-3-1-4-8(13)9(7)11(10(14)15)5-2-6-11;11-7-3-1-4-8(12)9(7)10(13)5-2-6-10;/h1,3-4H,2,5-6H2,(H2,14,15);1,3-4H,2,5-6,13H2;1H.
What are the key properties of 1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride?
1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride has a molecular weight of 496.69 g/mol, XLogP of 6.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)cyclobutan-1-amine;1-(2,6-dichlorophenyl)cyclobutane-1-carboxamide;hydrochloride is sourced from PubChem (CID 159475242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).