4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide

C12H19BrN2O2 — CID 90678002

IUPAC4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide
SMILESBr.NCC1(c2cc(O)c(O)cc2N)CCCC1
InChIInChI=1S/C12H18N2O2.BrH/c13-7-12(3-1-2-4-12)8-5-10(15)11(16)6-9(8)14;/h5-6,15-16H,1-4,7,13-14H2;1H
InChIKeyGNKIGAUBOKXOGO-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.03
Rot. Bonds2

About 4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide

4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide (PubChem CID 90678002) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Name4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide
PubChem CID90678002
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide
SMILESBr.NCC1(c2cc(O)c(O)cc2N)CCCC1
InChIInChI=1S/C12H18N2O2.BrH/c13-7-12(3-1-2-4-12)8-5-10(15)11(16)6-9(8)14;/h5-6,15-16H,1-4,7,13-14H2;1H
InChIKeyGNKIGAUBOKXOGO-UHFFFAOYSA-N
XLogP2.03
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide?
The IUPAC name of 4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide (CID 90678002) is 4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide.
What is the SMILES notation for 4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide?
The canonical SMILES for 4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide is Br.NCC1(c2cc(O)c(O)cc2N)CCCC1.
What is the InChIKey of 4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide?
The InChIKey is GNKIGAUBOKXOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.BrH/c13-7-12(3-1-2-4-12)8-5-10(15)11(16)6-9(8)14;/h5-6,15-16H,1-4,7,13-14H2;1H.
What are the key properties of 4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide?
4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide has a molecular weight of 303.20 g/mol, XLogP of 2.03, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[1-(aminomethyl)cyclopentyl]benzene-1,2-diol;hydrobromide is sourced from PubChem (CID 90678002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).