(5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium

C13H19BrNO+ — CID 7390206

IUPAC(5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium
SMILESC=CC[NH2+]Cc1cc(Br)ccc1OC(C)C
InChIInChI=1S/C13H18BrNO/c1-4-7-15-9-11-8-12(14)5-6-13(11)16-10(2)3/h4-6,8,10,15H,1,7,9H2,2-3H3/p+1
InChIKeyNBJHWESDRRKTTQ-UHFFFAOYSA-O
MW285.21 g/mol
LogP2.49
Rot. Bonds6

About (5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium

(5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium (PubChem CID 7390206) has the molecular formula C13H19BrNO+ and a molecular weight of 285.21 g/mol. Its IUPAC name is (5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium.

Molecular Properties

Compound Name(5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium
PubChem CID7390206
Molecular FormulaC13H19BrNO+
Molecular Weight285.21 g/mol
Exact Mass284.06
IUPAC Name(5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium
SMILESC=CC[NH2+]Cc1cc(Br)ccc1OC(C)C
InChIInChI=1S/C13H18BrNO/c1-4-7-15-9-11-8-12(14)5-6-13(11)16-10(2)3/h4-6,8,10,15H,1,7,9H2,2-3H3/p+1
InChIKeyNBJHWESDRRKTTQ-UHFFFAOYSA-O
XLogP2.49
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-(chloromethyl)-1-propan-2-yloxybenzene
CID 28981483
2-(5-bromo-2-propan-2-yloxyphenyl)ethanamine
CID 60905780
(5-bromo-2-but-3-en-2-yloxyphenyl)methanamine
CID 62387607
(2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996904
2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium
CID 2300028
1-(5-bromo-2-prop-2-enoxyphenyl)propan-2-amine
CID 60907452
4-bromo-2-propan-2-yl-1-propan-2-yloxybenzene
CID 22039362
4-bromo-2-methoxy-1-propan-2-yloxybenzene
CID 11149245
N-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 3581077
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 2992441
4-bromo-2-ethenyl-1-pent-4-en-2-yloxybenzene
CID 130287639
4-bromo-1-methoxy-2-(2-methylbut-3-enyl)benzene
CID 83933802

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium?
The IUPAC name of (5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium (CID 7390206) is (5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium.
What is the SMILES notation for (5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium?
The canonical SMILES for (5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium is C=CC[NH2+]Cc1cc(Br)ccc1OC(C)C.
What is the InChIKey of (5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium?
The InChIKey is NBJHWESDRRKTTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18BrNO/c1-4-7-15-9-11-8-12(14)5-6-13(11)16-10(2)3/h4-6,8,10,15H,1,7,9H2,2-3H3/p+1.
What are the key properties of (5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium?
(5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium has a molecular weight of 285.21 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-propan-2-yloxyphenyl)methyl-prop-2-enylazanium is sourced from PubChem (CID 7390206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).