3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol

C11H14ClNO2 — CID 117327819

IUPAC3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol
SMILESNCC1(c2c(Cl)ccc(O)c2O)CCC1
InChIInChI=1S/C11H14ClNO2/c12-7-2-3-8(14)10(15)9(7)11(6-13)4-1-5-11/h2-3,14-15H,1,4-6,13H2
InChIKeyYXJMQQGTBQYTDW-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.13
Rot. Bonds2

About 3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol

3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol (PubChem CID 117327819) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol.

Molecular Properties

Compound Name3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol
PubChem CID117327819
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol
SMILESNCC1(c2c(Cl)ccc(O)c2O)CCC1
InChIInChI=1S/C11H14ClNO2/c12-7-2-3-8(14)10(15)9(7)11(6-13)4-1-5-11/h2-3,14-15H,1,4-6,13H2
InChIKeyYXJMQQGTBQYTDW-UHFFFAOYSA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[1-(2,6-dichlorophenyl)cyclobutyl]methanamine;hydrochloride
CID 86201221
3-[1-(aminomethyl)cyclopropyl]-4-chloro-2-fluorophenol
CID 84784370
2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol
CID 117397913
2-[1-(aminomethyl)cyclopentyl]-3-chloro-4-methylphenol
CID 84800201
5-[1-(aminomethyl)cyclopentyl]-2-chlorophenol
CID 84790699
N-[2-[1-(aminomethyl)cyclopropyl]-3-chloro-6-hydroxyphenyl]acetamide
CID 117389843
[1-(6-chloro-2,3-dimethylphenyl)cyclohexyl]methanamine
CID 117382961
2-[1-(aminomethyl)cyclobutyl]-4-chloro-6-fluoro-3-methylphenol
CID 117361338
2-[1-(aminomethyl)cyclopentyl]-4-chlorophenol
CID 131368937
4-[1-(aminomethyl)cyclobutyl]-2-fluorobenzene-1,3-diol
CID 117301474
2-[1-(aminomethyl)cyclopentyl]-3,4-dimethylphenol
CID 117312988
[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117387219

Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol?
The IUPAC name of 3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol (CID 117327819) is 3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol.
What is the SMILES notation for 3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol?
The canonical SMILES for 3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol is NCC1(c2c(Cl)ccc(O)c2O)CCC1.
What is the InChIKey of 3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol?
The InChIKey is YXJMQQGTBQYTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c12-7-2-3-8(14)10(15)9(7)11(6-13)4-1-5-11/h2-3,14-15H,1,4-6,13H2.
What are the key properties of 3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol?
3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol has a molecular weight of 227.69 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol is sourced from PubChem (CID 117327819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).