azane;4-propylbenzene-1,2-diol;hydrobromide

C9H16BrNO2 — CID 18923739

IUPACazane;4-propylbenzene-1,2-diol;hydrobromide
SMILESBr.CCCc1ccc(O)c(O)c1.N
InChIInChI=1S/C9H12O2.BrH.H3N/c1-2-3-7-4-5-8(10)9(11)6-7;;/h4-6,10-11H,2-3H2,1H3;1H;1H3
InChIKeyABZWEIKLDPVUPP-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.79
Rot. Bonds2

About azane;4-propylbenzene-1,2-diol;hydrobromide

azane;4-propylbenzene-1,2-diol;hydrobromide (PubChem CID 18923739) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is azane;4-propylbenzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Nameazane;4-propylbenzene-1,2-diol;hydrobromide
PubChem CID18923739
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Nameazane;4-propylbenzene-1,2-diol;hydrobromide
SMILESBr.CCCc1ccc(O)c(O)c1.N
InChIInChI=1S/C9H12O2.BrH.H3N/c1-2-3-7-4-5-8(10)9(11)6-7;;/h4-6,10-11H,2-3H2,1H3;1H;1H3
InChIKeyABZWEIKLDPVUPP-UHFFFAOYSA-N
XLogP2.79
TPSA75.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.79
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

2-ethyl-5-propylphenol
CID 522454
(2-hydroxy-5-propylphenyl)methanediol
CID 139434284
4-[2-(dimethylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71442477
2-(aminomethyl)-4-propylphenol
CID 12652118
4-butylbenzene-1,2-diol;phenol
CID 170169190
4-[2-[ethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672365
ethane;2-methoxy-4-propylphenol
CID 144852330
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
2-methylsulfonyl-5-propylphenol
CID 174640128

Frequently Asked Questions

What is the IUPAC name of azane;4-propylbenzene-1,2-diol;hydrobromide?
The IUPAC name of azane;4-propylbenzene-1,2-diol;hydrobromide (CID 18923739) is azane;4-propylbenzene-1,2-diol;hydrobromide.
What is the SMILES notation for azane;4-propylbenzene-1,2-diol;hydrobromide?
The canonical SMILES for azane;4-propylbenzene-1,2-diol;hydrobromide is Br.CCCc1ccc(O)c(O)c1.N.
What is the InChIKey of azane;4-propylbenzene-1,2-diol;hydrobromide?
The InChIKey is ABZWEIKLDPVUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.BrH.H3N/c1-2-3-7-4-5-8(10)9(11)6-7;;/h4-6,10-11H,2-3H2,1H3;1H;1H3.
What are the key properties of azane;4-propylbenzene-1,2-diol;hydrobromide?
azane;4-propylbenzene-1,2-diol;hydrobromide has a molecular weight of 250.14 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-propylbenzene-1,2-diol;hydrobromide is sourced from PubChem (CID 18923739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).