(3-bromophenyl)methyl-(3-ethoxypropyl)azanium

C12H19BrNO+ — CID 4105929

IUPAC(3-bromophenyl)methyl-(3-ethoxypropyl)azanium
SMILESCCOCCC[NH2+]Cc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-2-15-8-4-7-14-10-11-5-3-6-12(13)9-11/h3,5-6,9,14H,2,4,7-8,10H2,1H3/p+1
InChIKeyNOYOMFVWZHRQIN-UHFFFAOYSA-O
MW273.19 g/mol
LogP1.94
Rot. Bonds7

About (3-bromophenyl)methyl-(3-ethoxypropyl)azanium

(3-bromophenyl)methyl-(3-ethoxypropyl)azanium (PubChem CID 4105929) has the molecular formula C12H19BrNO+ and a molecular weight of 273.19 g/mol. Its IUPAC name is (3-bromophenyl)methyl-(3-ethoxypropyl)azanium.

Molecular Properties

Compound Name(3-bromophenyl)methyl-(3-ethoxypropyl)azanium
PubChem CID4105929
Molecular FormulaC12H19BrNO+
Molecular Weight273.19 g/mol
Exact Mass272.06
IUPAC Name(3-bromophenyl)methyl-(3-ethoxypropyl)azanium
SMILESCCOCCC[NH2+]Cc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-2-15-8-4-7-14-10-11-5-3-6-12(13)9-11/h3,5-6,9,14H,2,4,7-8,10H2,1H3/p+1
InChIKeyNOYOMFVWZHRQIN-UHFFFAOYSA-O
XLogP1.94
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3-bromophenyl)methyl-(3-ethoxypropyl)azanium 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

CID 457588
CID 457588
CID 457589
CID 457589
CID 783082
CID 783082
CID 2215605
CID 2215605
CID 2960455
CID 2960455
CID 2960074
CID 2960074
CID 66568274
CID 66568274
CID 2756617
CID 2756617
CID 4717878
CID 4717878
CID 782380
CID 782380
CID 11958382
CID 11958382
CID 11958384
CID 11958384

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl-(3-ethoxypropyl)azanium?
The IUPAC name of (3-bromophenyl)methyl-(3-ethoxypropyl)azanium (CID 4105929) is (3-bromophenyl)methyl-(3-ethoxypropyl)azanium.
What is the SMILES notation for (3-bromophenyl)methyl-(3-ethoxypropyl)azanium?
The canonical SMILES for (3-bromophenyl)methyl-(3-ethoxypropyl)azanium is CCOCCC[NH2+]Cc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methyl-(3-ethoxypropyl)azanium?
The InChIKey is NOYOMFVWZHRQIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18BrNO/c1-2-15-8-4-7-14-10-11-5-3-6-12(13)9-11/h3,5-6,9,14H,2,4,7-8,10H2,1H3/p+1.
What are the key properties of (3-bromophenyl)methyl-(3-ethoxypropyl)azanium?
(3-bromophenyl)methyl-(3-ethoxypropyl)azanium has a molecular weight of 273.19 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl-(3-ethoxypropyl)azanium is sourced from PubChem (CID 4105929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).